leonarski_fandClaude Opus 5.5
2c97e654ed
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lcystine_x10sa_20keV and lcystine_x10sa_25keV are scored against the literature structure only (hexagonal L-cystine, P 61 2 2, COD 5000005, Oughton & Harrison 1959): XDS indexes under 10% of the spots of either sweep, with the cell supplied and with the spot range cut to 150 frames, so there is no CORRECT.LP to take a reference from. On the current build the 25 keV sweep passes (P 61 2 2, cell within 0.5%) and the 20 keV sweep finds no lattice. EXTERNAL_TEST_DATA.md: none of the open-arm datasets is pink beam; every PDB record is single-wavelength (9Q41 used a multilayer monochromator). The pink-beam sets are the in-house ones. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
49 lines
23 KiB
JSON
49 lines
23 KiB
JSON
{"arm": "inhouse", "aliases": {"E08_lyso_2_006": "lyso_x10sa_90deg_1", "E08_lyso_2_007": "lyso_x10sa_90deg_2", "lyso_2": "lyso_x06da_atten_wedge", "lyso_6_5keV": "lyso_x06da_5keV", "lysoC_14_f46f0a": "lyso_x06da_ice", "Thau_9": "thau_x10sa_0p1deg", "thau_BL1A_1p9A": "thau_bl1a_6p5keV", "thau_BL1A_2p7A": "thau_bl1a_4p6keV", "thau_BL1A_3p3A": "thau_bl1a_3p8keV", "Ins_H_2_fa9841": "insu_H_x06da_twin", "Ins_H_3_d05684": "insu_H_x06da_notwin", "Ins_I_16": "insu_I_x06da_weak", "Ins_I_2_1a530d": "insu_I_x06da_low_isa", "Ins_I_3_5e90e3": "insu_I_x06da_ref", "Ins_I_6_13keV": "insu_I_x06da_13keV", "Ins_I_6_5keV": "insu_I_x06da_5keV", "Ins_I_6_6keV": "insu_I_x06da_6keV", "Ins_I_7_5keV": "insu_I_x06da_5keV_2", "cytC_10": "cytc_x10sa", "cytC_2_0770b5": "cytc_x06da_1", "cytC_3_874285": "cytc_x06da_2", "MyoB_13": "myob_x10sa", "MyoB_9_446b70": "myob_x06da", "MyoB2-1": "myob_x06da_powder_1", "MyoB2-2": "myob_x06da_powder_2", "MyoB2-4": "myob_x06da_split", "MyoB2-5": "myob_x06da_sparse", "onlyice": "nothing_ice", "nothing_3400ac": "nothing_2", "nothing_9bf604": "nothing_1", "lyso_90deg_1": "lyso_x10sa_90deg_1", "lyso_90deg_2": "lyso_x10sa_90deg_2", "lyso_atten_wedge": "lyso_x06da_atten_wedge", "lyso_5keV": "lyso_x06da_5keV", "lyso_ice": "lyso_x06da_ice", "lyso_ref": "lyso_x06da_ref", "lyso_strong": "lyso_x10sa_strong", "lyso_half_image": "lyso_x06da_half_image", "thau_16keV": "thau_x10sa_16keV", "thau_0p1deg": "thau_x10sa_0p1deg", "thau_1p9A": "thau_bl1a_6p5keV", "thau_2p7A": "thau_bl1a_4p6keV", "thau_3p3A": "thau_bl1a_3p8keV", "thau_injection": "thau_x10sa_injection", "thau_pink": "thau_micromax_pink", "insu_H_twin": "insu_H_x06da_twin", "insu_H_notwin": "insu_H_x06da_notwin", "insu_I_weak": "insu_I_x06da_weak", "insu_I_low_isa": "insu_I_x06da_low_isa", "insu_I_ref": "insu_I_x06da_ref", "insu_I_13keV": "insu_I_x06da_13keV", "insu_I_5keV": "insu_I_x06da_5keV", "insu_I_6keV": "insu_I_x06da_6keV", "insu_I_5keV_2": "insu_I_x06da_5keV_2", "cytc_eiger": "cytc_x10sa", "cytc_pilatus_1": "cytc_x06da_1", "cytc_pilatus_2": "cytc_x06da_2", "myob_eiger": "myob_x10sa", "myob_pilatus": "myob_x06da", "myob_powder_1": "myob_x06da_powder_1", "myob_powder_2": "myob_x06da_powder_2", "myob_split": "myob_x06da_split", "myob_aggregate": "myob_x06da_sparse", "myob_x06da_aggregate": "myob_x06da_sparse"}, "sets": [
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{"id": "lyso_x10sa_90deg_1", "input": "lyso_x10sa_90deg_1/lyso_2_006_master.h5", "wavelength": 0.99988, "ref": {"sgno": 92, "cell": [76.879, 76.879, 36.961, 90.0, 90.0, 90.0], "anomalous": true, "isa": 20.75, "completeness": 99.3, "r_meas": 0.182, "cc_half": 0.995, "multiplicity": 3.51, "dmin_low": 5.83, "r_meas_low": 0.049, "dmin": 1.966, "dmin_rule": "xds_range", "dmin_xds": 1.966, "dmax": 50.0}, "tags": ["h5", "lysozyme"]},
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{"id": "lyso_x10sa_90deg_2", "input": "lyso_x10sa_90deg_2/lyso_2_007_master.h5", "wavelength": 0.99988, "ref": {"sgno": 92, "cell": [76.904, 76.904, 36.976, 90.0, 90.0, 90.0], "anomalous": true, "isa": 18.14, "completeness": 99.3, "r_meas": 0.18, "cc_half": 0.994, "multiplicity": 3.51, "dmin_low": 5.86, "r_meas_low": 0.051, "dmin": 1.973, "dmin_rule": "xds_range", "dmin_xds": 1.973, "dmax": 50.0}, "tags": ["h5", "lysozyme"]},
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{"id": "lyso_x06da_atten_wedge", "input": "lyso_x06da_atten_wedge/lyso_2_002_master.h5", "wavelength": 0.95381, "ref": {"sgno": 92, "cell": [78.235, 78.235, 37.798, 90.0, 90.0, 90.0], "anomalous": true, "isa": 16.56, "completeness": 99.9, "r_meas": 0.239, "cc_half": 0.998, "multiplicity": 10.97, "dmin_low": 3.76, "r_meas_low": 0.069, "dmin": 1.264, "dmin_rule": "xds_range", "dmin_xds": 1.264, "dmax": 50.0}, "tags": ["h5", "lysozyme"]},
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{"id": "lyso_x06da_5keV", "input": "lyso_x06da_5keV/lyso_6_001_master.h5", "wavelength": 2.47924, "ref": {"sgno": 92, "cell": [78.225, 78.225, 37.897, 90.0, 90.0, 90.0], "anomalous": true, "isa": 19.36, "completeness": 86.4, "r_meas": 0.064, "cc_half": 0.998, "multiplicity": 8.85, "dmin_low": 7.22, "r_meas_low": 0.047, "dmin": 2.45, "dmin_rule": "xds_range", "dmin_xds": 2.45, "dmax": 50.0}, "tags": ["h5", "lysozyme", "long-wavelength"]},
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{"id": "lyso_x06da_ice", "input": "lyso_x06da_ice/lysoC_14_56b5b9_master.h5", "wavelength": 0.95364, "ref": {"sgno": 89, "cell": [78.387, 78.387, 37.427, 90.0, 90.0, 90.0], "anomalous": true, "isa": 23.33, "completeness": 100.0, "r_meas": 0.219, "cc_half": 0.998, "multiplicity": 11.86, "dmin_low": 4.26, "r_meas_low": 0.055, "dmin": 1.431, "dmin_rule": "xds_range", "dmin_xds": 1.431, "dmax": 50.0}, "tags": ["h5", "lysozyme"]},
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{"id": "lyso_x06da_ref", "input": "lyso_x06da_ref/hewl_35_001_master.h5", "wavelength": 0.95329, "ref": {"sgno": 89, "cell": [78.091, 78.091, 37.704, 90.0, 90.0, 90.0], "anomalous": true, "isa": 28.31, "completeness": 100.0, "r_meas": 0.045, "cc_half": 1.0, "multiplicity": 13.76, "dmin_low": 3.58, "r_meas_low": 0.029, "dmin": 1.2, "dmin_rule": "xds_range", "dmin_xds": 1.2, "dmax": 50.0}, "tags": ["h5", "lysozyme"], "tiers": {"smoke": "lysozyme reference set"}},
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{"id": "lyso_x10sa_strong", "input": "lyso_x10sa_strong/lyso_5_f6ac7e_master.h5", "wavelength": 0.99988, "ref": {"sgno": 92, "cell": [77.769, 77.769, 37.442, 90.0, 90.0, 90.0], "anomalous": false, "isa": 8.63, "completeness": 65.8, "r_meas": 0.112, "cc_half": 0.998, "multiplicity": 11.46, "dmin_low": 3.52, "r_meas_low": 0.077, "dmin": 1.24, "dmin_rule": "cc_half_0.30", "dmin_xds": 1.18, "dmax": 999.0}, "tags": ["h5", "lysozyme"]},
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{"id": "lyso_x06da_half_image", "input": "lyso_x06da_half_image/lyso3_7_b81d83_master.h5", "wavelength": 0.95373, "ref": {"sgno": 96, "cell": [77.74, 77.74, 37.386, 90.0, 90.0, 90.0], "anomalous": true, "isa": 6.61, "completeness": 99.6, "r_meas": 0.595, "cc_half": 0.958, "multiplicity": 5.31, "dmin_low": 4.91, "r_meas_low": 0.258, "dmin": 1.65, "dmin_rule": "xds_range", "dmin_xds": 1.65, "dmax": 50.0}, "tags": ["h5", "lysozyme"]},
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{"id": "thau_x10sa_16keV", "input": "thau_x10sa_16keV/lyso_4_d2bb9b_master.h5", "wavelength": 0.77491, "ref": {"sgno": 92, "cell": [57.958, 57.958, 150.547, 90.0, 90.0, 90.0], "anomalous": false, "isa": 44.51, "completeness": 94.3, "r_meas": 0.072, "cc_half": 1.0, "multiplicity": 18.36, "dmin_low": 3.89, "r_meas_low": 0.027, "dmin": 1.3, "dmin_rule": "xds_range", "dmin_xds": 1.3, "dmax": 50.0}, "tags": ["h5", "thaumatin"]},
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{"id": "thau_x10sa_0p1deg", "input": "thau_x10sa_0p1deg/Thau_9_002_master.h5", "wavelength": 0.99989, "ref": {"sgno": 92, "cell": [58.488, 58.488, 150.788, 90.0, 90.0, 90.0], "anomalous": true, "isa": 9.15, "completeness": 99.0, "r_meas": 0.23, "cc_half": 0.997, "multiplicity": 11.37, "dmin_low": 6.51, "r_meas_low": 0.104, "dmin": 2.197, "dmin_rule": "xds_range", "dmin_xds": 2.197, "dmax": 50.0}, "tags": ["h5", "thaumatin"]},
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{"id": "thau_bl1a_6p5keV", "input": "thau_bl1a_6p5keV/JTH14_1p9_50ds_90T_k0_JF4M_01_50001_master.h5", "wavelength": 1.9, "ref": {"sgno": 89, "cell": [58.031, 58.031, 150.577, 90.0, 90.0, 90.0], "anomalous": true, "isa": 34.46, "completeness": 91.8, "r_meas": 0.072, "cc_half": 0.999, "multiplicity": 7.95, "dmin_low": 5.33, "r_meas_low": 0.041, "dmin": 1.78, "dmin_rule": "xds_range", "dmin_xds": 1.78, "dmax": 100.0}, "tags": ["h5", "thaumatin", "long-wavelength"]},
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{"id": "thau_bl1a_4p6keV", "input": "thau_bl1a_4p6keV/JTH14_2p7_50ds_19T_k0_JF4M_01_50001_master.h5", "wavelength": 2.7, "ref": {"sgno": 89, "cell": [58.007, 58.007, 150.511, 90.0, 90.0, 90.0], "anomalous": true, "isa": 35.64, "completeness": 92.0, "r_meas": 0.062, "cc_half": 0.998, "multiplicity": 7.94, "dmin_low": 7.56, "r_meas_low": 0.039, "dmin": 2.53, "dmin_rule": "xds_range", "dmin_xds": 2.53, "dmax": 100.0}, "tags": ["h5", "thaumatin", "long-wavelength"]},
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{"id": "thau_bl1a_3p8keV", "input": "thau_bl1a_3p8keV/JTH14_3p3_50ds_12T_k0_JF4M_01_50001_master.h5", "wavelength": 3.3, "ref": {"sgno": 89, "cell": [57.895, 57.895, 150.213, 90.0, 90.0, 90.0], "anomalous": true, "isa": 30.8, "completeness": 92.2, "r_meas": 0.057, "cc_half": 0.997, "multiplicity": 7.92, "dmin_low": 9.23, "r_meas_low": 0.039, "dmin": 3.1, "dmin_rule": "xds_range", "dmin_xds": 3.1, "dmax": 100.0}, "tags": ["h5", "thaumatin", "long-wavelength"], "tiers": {"smoke": "long wavelength (3.3 A), KEK BL-1A thaumatin"}},
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{"id": "thau_x10sa_injection", "input": "thau_x10sa_injection/lyso_13_0c7e7a_master.h5", "wavelength": 0.99988, "ref": {"sgno": 92, "cell": [57.922, 57.922, 150.678, 90.0, 90.0, 90.0], "anomalous": true, "isa": 36.23, "completeness": 86.2, "r_meas": 0.037, "cc_half": 1.0, "multiplicity": 9.96, "dmin_low": 3.83, "r_meas_low": 0.022, "dmin": 1.28, "dmin_rule": "xds_range", "dmin_xds": 1.28, "dmax": 50.0}, "tags": ["h5", "thaumatin"]},
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{"id": "thau_micromax_pink", "input": "thau_micromax_pink/Thau-Thaumatin_2_master.h5", "wavelength": 0.98419, "ref": {"sgno": 92, "cell": [58.784, 58.784, 152.226, 90.0, 90.0, 90.0], "anomalous": true, "isa": 21.18, "completeness": 98.5, "r_meas": 0.08, "cc_half": 0.999, "multiplicity": 9.38, "dmin_low": 4.17, "r_meas_low": 0.04, "dmin": 1.4, "dmin_rule": "xds_range", "dmin_xds": 1.4, "dmax": 50.0}, "tags": ["h5", "thaumatin", "pink-beam"], "tiers": {"smoke": "pink beam"}},
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{"id": "lyso_micromax_mono", "input": "lyso_micromax_mono/lysozyme-s6_1_master.h5", "wavelength": 0.95447, "tags": ["h5", "lysozyme"], "ref": {"sgno": 96, "cell": [77.668, 77.668, 37.486, 90.0, 90.0, 90.0], "anomalous": true, "isa": 39.93, "completeness": 100.0, "r_meas": 0.047, "cc_half": 1.0, "multiplicity": 6.22, "dmin_low": 4.54, "r_meas_low": 0.023, "dmin": 1.5, "dmin_rule": "xds_range", "dmin_xds": 1.5, "dmax": 50.0}},
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{"id": "lyso_micromax_pink", "input": "lyso_micromax_pink/lysozyme-s6_1_master.h5", "wavelength": 0.95374, "tags": ["h5", "lysozyme", "pink-beam"], "ref": {"sgno": 96, "cell": [77.654, 77.654, 37.483, 90.0, 90.0, 90.0], "anomalous": true, "isa": 37.35, "completeness": 99.9, "r_meas": 0.051, "cc_half": 1.0, "multiplicity": 5.96, "dmin_low": 4.39, "r_meas_low": 0.022, "dmin": 1.45, "dmin_rule": "xds_range", "dmin_xds": 1.45, "dmax": 50.0}},
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{"id": "lysoI_micromax_mono", "input": "lysoI_micromax_mono/lysozyme-Is2_1_master.h5", "wavelength": 0.95447, "tags": ["h5", "lysozyme", "iodine"], "ref": {"sgno": 96, "cell": [78.335, 78.335, 37.46, 90.0, 90.0, 90.0], "anomalous": true, "isa": 31.42, "completeness": 100.0, "r_meas": 0.068, "cc_half": 0.999, "multiplicity": 6.78, "dmin_low": 4.99, "r_meas_low": 0.028, "dmin": 1.65, "dmin_rule": "xds_range", "dmin_xds": 1.65, "dmax": 50.0}},
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{"id": "lysoI_micromax_pink", "input": "lysoI_micromax_pink/lysozyme-Is2_1_master.h5", "wavelength": 0.95374, "tags": ["h5", "lysozyme", "iodine", "pink-beam"], "ref": {"sgno": 96, "cell": [78.302, 78.302, 37.448, 90.0, 90.0, 90.0], "anomalous": true, "isa": 29.19, "completeness": 100.0, "r_meas": 0.079, "cc_half": 0.999, "multiplicity": 6.8, "dmin_low": 4.99, "r_meas_low": 0.028, "dmin": 1.65, "dmin_rule": "xds_range", "dmin_xds": 1.65, "dmax": 50.0}},
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{"id": "insu_H_x06da_twin", "input": "insu_H_x06da_twin/Ins_H_2_fa9841_master.h5", "wavelength": 0.95375, "ref": {"sgno": 146, "cell": [81.393, 81.393, 33.272, 90.0, 90.0, 120.0], "anomalous": true, "isa": 6.82, "completeness": 95.0, "r_meas": 0.118, "cc_half": 0.988, "multiplicity": 3.61, "dmin_low": 4.34, "r_meas_low": 0.106, "dmin": 1.455, "dmin_rule": "xds_range", "dmin_xds": 1.455, "dmax": 50.0}, "tags": ["h5", "insulin"]},
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{"id": "insu_H_x06da_notwin", "input": "insu_H_x06da_notwin/Ins_H_3_d05684_master.h5", "wavelength": 0.95375, "ref": {"sgno": 146, "cell": [81.378, 81.378, 33.269, 90.0, 90.0, 120.0], "anomalous": true, "isa": 17.69, "completeness": 97.4, "r_meas": 0.068, "cc_half": 0.998, "multiplicity": 3.52, "dmin_low": 4.61, "r_meas_low": 0.045, "dmin": 1.544, "dmin_rule": "xds_range", "dmin_xds": 1.544, "dmax": 50.0}, "tags": ["h5", "insulin"], "tiers": {"smoke": "rhombohedral insulin (H3)"}},
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{"id": "insu_I_x06da_weak", "input": "insu_I_x06da_weak/Ins_16_776a92_master.h5", "wavelength": 0.95373, "ref": {"sgno": 197, "cell": [77.085, 77.085, 77.085, 90.0, 90.0, 90.0], "anomalous": false, "isa": 18.91, "completeness": 92.4, "r_meas": 0.401, "cc_half": 0.999, "multiplicity": 29.04, "dmin_low": 3.22, "r_meas_low": 0.054, "dmin": 1.807, "dmin_rule": "cc_half_0.30", "dmin_xds": 1.08, "dmax": 999.0}, "tags": ["h5", "insulin"]},
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{"id": "insu_I_x06da_low_isa", "input": "insu_I_x06da_low_isa/Ins_I_2_1a530d_master.h5", "wavelength": 0.95375, "ref": {"sgno": 197, "cell": [77.582, 77.582, 77.582, 90.0, 90.0, 90.0], "anomalous": true, "isa": 4.15, "completeness": 90.8, "r_meas": 0.22, "cc_half": 0.998, "multiplicity": 13.33, "dmin_low": 3.92, "r_meas_low": 0.167, "dmin": 1.3, "dmin_rule": "xds_range", "dmin_xds": 1.3, "dmax": 50.0}, "tags": ["h5", "insulin"]},
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{"id": "insu_I_x06da_ref", "input": "insu_I_x06da_ref/Ins_I_3_5e90e3_master.h5", "wavelength": 0.95375, "ref": {"sgno": 197, "cell": [77.52, 77.52, 77.52, 90.0, 90.0, 90.0], "anomalous": true, "isa": 25.08, "completeness": 100.0, "r_meas": 0.349, "cc_half": 0.998, "multiplicity": 13.82, "dmin_low": 4.82, "r_meas_low": 0.143, "dmin": 1.621, "dmin_rule": "xds_range", "dmin_xds": 1.621, "dmax": 50.0}, "tags": ["h5", "insulin"]},
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{"id": "insu_I_x06da_13keV", "input": "insu_I_x06da_13keV/Ins_I_6_001_master.h5", "wavelength": 0.95375, "ref": {"sgno": 197, "cell": [77.468, 77.468, 77.468, 90.0, 90.0, 90.0], "anomalous": true, "isa": 18.83, "completeness": 100.0, "r_meas": 0.279, "cc_half": 0.998, "multiplicity": 17.21, "dmin_low": 4.85, "r_meas_low": 0.093, "dmin": 1.635, "dmin_rule": "xds_range", "dmin_xds": 1.635, "dmax": 50.0}, "tags": ["h5", "insulin"]},
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{"id": "insu_I_x06da_5keV", "input": "insu_I_x06da_5keV/Ins_I_6_006_master.h5", "wavelength": 2.47923, "ref": {"sgno": 197, "cell": [77.785, 77.785, 77.785, 90.0, 90.0, 90.0], "anomalous": true, "isa": 17.54, "completeness": 91.7, "r_meas": 0.073, "cc_half": 0.999, "multiplicity": 11.17, "dmin_low": 7.21, "r_meas_low": 0.048, "dmin": 2.45, "dmin_rule": "xds_range", "dmin_xds": 2.45, "dmax": 50.0}, "tags": ["h5", "insulin", "long-wavelength"]},
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{"id": "insu_I_x06da_6keV", "input": "insu_I_x06da_6keV/Ins_I_6_004_master.h5", "wavelength": 2.06648, "ref": {"sgno": 197, "cell": [77.71, 77.71, 77.71, 90.0, 90.0, 90.0], "anomalous": true, "isa": 17.95, "completeness": 92.4, "r_meas": 0.065, "cc_half": 0.999, "multiplicity": 12.42, "dmin_low": 6.03, "r_meas_low": 0.047, "dmin": 2.04, "dmin_rule": "xds_range", "dmin_xds": 2.04, "dmax": 50.0}, "tags": ["h5", "insulin", "long-wavelength"]},
|
|
{"id": "insu_I_x06da_5keV_2", "input": "insu_I_x06da_5keV_2/Ins_I_7_001_master.h5", "wavelength": 2.47923, "ref": {"sgno": 197, "cell": [77.694, 77.694, 77.694, 90.0, 90.0, 90.0], "anomalous": true, "isa": 20.01, "completeness": 91.8, "r_meas": 0.076, "cc_half": 0.999, "multiplicity": 12.73, "dmin_low": 7.21, "r_meas_low": 0.048, "dmin": 2.45, "dmin_rule": "xds_range", "dmin_xds": 2.45, "dmax": 50.0}, "tags": ["h5", "insulin", "long-wavelength"], "tiers": {"smoke": "cubic insulin at 5 keV (long wavelength), fast"}},
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|
{"id": "cytc_x10sa", "input": "cytc_x10sa/cytC_10_002_master.h5", "wavelength": 0.99989, "ref": {"sgno": 152, "cell": [83.659, 83.659, 86.011, 90.0, 90.0, 120.0], "anomalous": true, "isa": 31.75, "completeness": 99.8, "r_meas": 0.232, "cc_half": 0.999, "multiplicity": 10.65, "dmin_low": 6.05, "r_meas_low": 0.036, "dmin": 2.267, "dmin_rule": "cc_half_0.30", "dmin_xds": 2.039, "dmax": 50.0}, "tags": ["h5", "cytochrome-c"]},
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|
{"id": "cytc_x06da_1", "input": "cytc_x06da_1/cytC_2_0770b5_master.h5", "wavelength": 0.95375, "ref": {"sgno": 152, "cell": [83.836, 83.836, 86.733, 90.0, 90.0, 120.0], "anomalous": true, "isa": 24.49, "completeness": 99.9, "r_meas": 0.084, "cc_half": 0.999, "multiplicity": 7.67, "dmin_low": 5.58, "r_meas_low": 0.033, "dmin": 1.875, "dmin_rule": "xds_range", "dmin_xds": 1.875, "dmax": 50.0}, "tags": ["h5", "cytochrome-c"]},
|
|
{"id": "cytc_x06da_2", "input": "cytc_x06da_2/cytC_3_874285_master.h5", "wavelength": 0.95375, "ref": {"sgno": 152, "cell": [83.719, 83.719, 88.617, 90.0, 90.0, 120.0], "anomalous": true, "isa": 26.98, "completeness": 99.9, "r_meas": 0.097, "cc_half": 0.999, "multiplicity": 7.82, "dmin_low": 5.03, "r_meas_low": 0.032, "dmin": 1.69, "dmin_rule": "xds_range", "dmin_xds": 1.69, "dmax": 50.0}, "tags": ["h5", "cytochrome-c"]},
|
|
{"id": "myob_x10sa", "input": "myob_x10sa/MyoB_13_110ee0_master.h5", "wavelength": 0.99988, "ref": {"sgno": 4, "cell": [35.229, 28.461, 63.076, 90.0, 106.504, 90.0], "anomalous": true, "isa": 5.21, "completeness": 97.7, "r_meas": 0.247, "cc_half": 0.965, "multiplicity": 3.29, "dmin_low": 5.16, "r_meas_low": 0.186, "dmin": 1.742, "dmin_rule": "xds_range", "dmin_xds": 1.742, "dmax": 50.0}, "tags": ["h5", "myoglobin"]},
|
|
{"id": "myob_x06da", "input": "myob_x06da/MyoB_9_446b70_master.h5", "wavelength": 0.95365, "ref": {"sgno": 3, "cell": [35.182, 28.544, 62.83, 90.0, 106.138, 90.0], "anomalous": true, "isa": 7.59, "completeness": 99.4, "r_meas": 0.232, "cc_half": 0.987, "multiplicity": 3.47, "dmin_low": 4.23, "r_meas_low": 0.105, "dmin": 1.422, "dmin_rule": "xds_range", "dmin_xds": 1.422, "dmax": 50.0}, "tags": ["h5", "myoglobin"], "tiers": {"smoke": "monoclinic myoglobin, screw not arbitrable by XDS"}},
|
|
{"id": "myob_x06da_powder_1", "input": "myob_x06da_powder_1/MyoB2-1_75979a_master.h5", "wavelength": 0.95373, "ref": {"sgno": 1, "cell": [28.705, 34.796, 64.373, 74.314, 89.879, 90.057], "anomalous": false, "isa": 5.54, "completeness": 74.2, "r_meas": 0.493, "cc_half": 0.966, "multiplicity": 2.87, "dmin_low": 4.44, "r_meas_low": 0.125, "dmin": 1.495, "dmin_rule": "xds_range", "dmin_xds": 1.495, "dmax": 50.0}, "tags": ["h5", "myoglobin", "twin"], "tiers": {"smoke": "known hard: triclinic twin"}},
|
|
{"id": "myob_x06da_powder_2", "input": "myob_x06da_powder_2/MyoB2-2_5ddd7d_master.h5", "wavelength": 0.95373, "ref": {"sgno": 3, "cell": [35.576, 28.811, 63.529, 90.0, 105.593, 90.0], "anomalous": false, "isa": 2.19, "completeness": 58.0, "r_meas": 1.106, "cc_half": 0.655, "multiplicity": 4.71, "dmin_low": 2.98, "r_meas_low": 0.706, "dmin": 0.99, "dmin_rule": "xds_range", "dmin_xds": 0.99, "dmax": 999.0}, "tags": ["h5", "myoglobin", "twin"]},
|
|
{"id": "myob_x06da_split", "input": "myob_x06da_split/MyoB2-4_079740_master.h5", "wavelength": 0.95373, "ref": {"sgno": 3, "cell": [35.39, 28.783, 63.626, 90.0, 105.544, 90.0], "anomalous": false, "isa": 12.41, "completeness": 77.7, "r_meas": 0.577, "cc_half": 0.984, "multiplicity": 4.38, "dmin_low": 4.48, "r_meas_low": 0.091, "dmin": 1.506, "dmin_rule": "xds_range", "dmin_xds": 1.506, "dmax": 50.0}, "tags": ["h5", "myoglobin", "twin"]},
|
|
{"id": "myob_x06da_sparse", "input": "myob_x06da_sparse/MyoB2-5_7cef9c_master.h5", "wavelength": 0.95373, "ref": {"sgno": 3, "cell": [35.388, 28.752, 64.083, 90.0, 106.352, 90.0], "anomalous": false, "isa": 5.46, "completeness": 73.7, "r_meas": 0.326, "cc_half": 0.972, "multiplicity": 5.21, "dmin_low": 5.92, "r_meas_low": 0.146, "dmin": 2.0, "dmin_rule": "xds_range", "dmin_xds": 2.0, "dmax": 50.0}, "tags": ["h5", "myoglobin", "twin"]},
|
|
{"id": "nothing_2", "input": "nothing_2/test-28_3400ac_master.h5", "wavelength": 0.99988, "expect": "no_lattice", "tags": ["h5", "control"]},
|
|
{"id": "nothing_1", "input": "nothing_1/test-28_9bf604_master.h5", "wavelength": 0.99988, "expect": "no_lattice", "tags": ["h5", "control"]},
|
|
{"id": "aspirin_x10sa_20keV", "input": "aspirin_x10sa_20keV/aspirin_1_002_master.h5", "wavelength": 0.61993, "tags": ["h5", "monoclinic", "small-molecule"], "ref": {"sgno": 4, "cell": [11.262, 6.543, 11.257, 90.0, 95.916, 90.0], "anomalous": true, "isa": 27.97, "completeness": 84.0, "r_meas": 0.032, "cc_half": 0.999, "multiplicity": 3.14, "dmin_low": 2.01, "r_meas_low": 0.03, "dmin": 0.68, "dmin_rule": "xds_range", "dmin_xds": 0.68, "dmax": 50.0}, "ref_override": {"sg": "P 1 21/c 1", "sgno": 14}, "ref_override_why": "aspirin form I, P 21/c; COD 7050897 - C. C. Wilson, New J. Chem. 26 (2002) 1733-1739, doi:10.1039/b203775k. XDS reports only Sohncke groups (P 21)"},
|
|
{"id": "aspirin_x10sa_25keV", "input": "aspirin_x10sa_25keV/aspirin_1_001_master.h5", "wavelength": 0.49594, "tags": ["h5", "monoclinic", "small-molecule"], "ref": {"sgno": 4, "cell": [11.255, 6.541, 11.259, 90.0, 95.916, 90.0], "anomalous": true, "isa": 29.55, "completeness": 86.6, "r_meas": 0.033, "cc_half": 0.999, "multiplicity": 3.15, "dmin_low": 1.63, "r_meas_low": 0.03, "dmin": 0.55, "dmin_rule": "xds_range", "dmin_xds": 0.55, "dmax": 50.0}, "ref_override": {"sg": "P 1 21/c 1", "sgno": 14}, "ref_override_why": "aspirin form I, P 21/c; COD 7050897 - C. C. Wilson, New J. Chem. 26 (2002) 1733-1739, doi:10.1039/b203775k. XDS reports only Sohncke groups (P 21)"},
|
|
{"id": "citricacid_x10sa_20keV", "input": "citricacid_x10sa_20keV/citricacid_1_005_master.h5", "wavelength": 0.61993, "tags": ["h5", "monoclinic", "small-molecule"], "ref": {"sgno": 4, "cell": [11.454, 5.579, 12.67, 90.0, 111.587, 90.0], "anomalous": true, "isa": 20.55, "completeness": 81.0, "r_meas": 0.04, "cc_half": 0.997, "multiplicity": 3.1, "dmin_low": 2.02, "r_meas_low": 0.043, "dmin": 0.68, "dmin_rule": "xds_range", "dmin_xds": 0.68, "dmax": 50.0}, "ref_override": {"sg": "P 1 21/c 1", "sgno": 14}, "ref_override_why": "anhydrous citric acid, P 21/a (P 21/c in the standard setting); COD 5000063 - J. P. Glusker, J. A. Minkin, A. L. Patterson, Acta Cryst. B25 (1969) 1066-1072, doi:10.1107/S0567740869003542. XDS reports only Sohncke groups (P 21)"},
|
|
{"id": "hepes_x10sa_20keV", "input": "hepes_x10sa_20keV/hepes_1_004_master.h5", "wavelength": 0.61993, "tags": ["h5", "orthorhombic", "small-molecule"], "ref": {"sgno": 19, "cell": [8.348, 9.575, 27.068, 90.0, 90.0, 90.0], "anomalous": true, "isa": 28.39, "completeness": 91.6, "r_meas": 0.03, "cc_half": 0.999, "multiplicity": 5.64, "dmin_low": 2.0, "r_meas_low": 0.035, "dmin": 0.68, "dmin_rule": "xds_range", "dmin_xds": 0.68, "dmax": 50.0}, "ref_override": {"sg": "P b c a", "sgno": 61}, "ref_override_why": "HEPES, P b c a; COD 2224210 (100 K, 8.341 9.567 27.066) - P. Sledz, T. Minor, M. Chruszcz, Acta Cryst. E65 (2009) o3027-o3028, doi:10.1107/S1600536809042512. XDS reports only Sohncke groups (P 21 21 21)"},
|
|
{"id": "yag_x10sa_20keV", "input": "yag_x10sa_20keV/yag_2_004_master.h5", "wavelength": 0.61993, "tags": ["h5", "cubic", "small-molecule"], "ref": {"sgno": 211, "cell": [11.997, 11.997, 11.997, 90.0, 90.0, 90.0], "anomalous": true, "isa": 3.2, "completeness": 99.0, "r_meas": 0.425, "cc_half": 0.958, "multiplicity": 27.96, "dmin_low": 1.99, "r_meas_low": 0.447, "dmin": 0.68, "dmin_rule": "xds_range", "dmin_xds": 0.68, "dmax": 50.0}, "ref_override": {"sg": "I a -3 d", "sgno": 230}, "ref_override_why": "Y3Al5O12 garnet, I a -3 d; COD 2003066 - A. Nakatsuka, A. Yoshiasa, T. Yamanaka, Acta Cryst. B55 (1999) 266-272, doi:10.1107/S0108768198012567. XDS reports only Sohncke groups (I 4 3 2)"},
|
|
{"id": "lcystine_x10sa_20keV", "input": "lcystine_x10sa_20keV/lcystine_2_004_master.h5", "wavelength": 0.61993, "tags": ["h5", "hexagonal", "small-molecule"], "ref_override": {"sg": "P 61 2 2", "sgno": 178, "cell": [5.422, 5.422, 56.275, 90.0, 90.0, 120.0]}, "ref_override_why": "hexagonal L-cystine, P 61 2 2; COD 5000005 - B. M. Oughton and P. M. Harrison, Acta Cryst. 12 (1959) 396-404, doi:10.1107/S0365110X59001177. No XDS reference: XDS indexes under 10% of the spots of either sweep, so the row is scored on lattice and symmetry only"},
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|
{"id": "lcystine_x10sa_25keV", "input": "lcystine_x10sa_25keV/lcystine_2_003_master.h5", "wavelength": 0.49594, "tags": ["h5", "hexagonal", "small-molecule"], "ref_override": {"sg": "P 61 2 2", "sgno": 178, "cell": [5.422, 5.422, 56.275, 90.0, 90.0, 120.0]}, "ref_override_why": "hexagonal L-cystine, P 61 2 2; COD 5000005 - B. M. Oughton and P. M. Harrison, Acta Cryst. 12 (1959) 396-404, doi:10.1107/S0365110X59001177. No XDS reference: XDS indexes under 10% of the spots of either sweep, so the row is scored on lattice and symmetry only"}
|
|
]}
|