Experiment | |
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Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH SINGLE WAVELENGTH, LAUE, or MAD. |
Source type _diffrn_source.source | SYNCHROTRON The general class of the radiation source. |
Source details _diffrn_source.type | SPRING-8 BEAMLINE BL38B1 The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SPring-8 Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL38B1 Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | CCD The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2013-10-23 The date of data collection. |
Detector _diffrn_detector.type | ADSC QUANTUM 315r The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | HKL-2000 The classification of the program according to its |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com) The classification of the program according to its |
Data reduction #2 _software.classification | HKL-2000 The classification of the program according to its |
Data scaling #1 _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) The classification of the program according to its |
Data scaling #2 _software.classification | HKL-2000 The classification of the program according to its |
Phasing _software.classification | MOLREP The classification of the program according to its |
Refinement _software.classification | REFMAC (5.7.0032; Garib N. Murshudov; garib@ysbl.york.ac.uk) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 3 2 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 46.663 Unit-cell length a corresponding to the structure reported in 46.663 Unit-cell length b corresponding to the structure reported in 406.110 Unit-cell length c corresponding to the structure reported in 90.0 Unit-cell angle alpha of the reported structure in degrees. 90.0 Unit-cell angle beta of the reported structure in degrees. 120.0 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
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Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 The largest value in angstroms for the interplanar spacings | 50.000 The highest value in angstroms for the interplanar spacings | 1.860 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.790 The smallest value in angstroms for the interplanar spacings | 3.880 The smallest value in angstroms for the interplanar spacings | 1.800 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.112 The R value for merging intensities satisfying the observed | 0.074 The value of Rmerge(I) for reflections classified as 'observed' | 0.490 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - | - |
Rpim | - | - | - |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 50426 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 5427 The total number of measured reflections which are symmetry- | 4814 The total number of measured reflections which are symmetry- |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.90 The mean of the ratio of the intensities to their | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 The percentage of geometrically possible reflections represented | 97.9 The percentage of geometrically possible reflections represented | 98.7 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 Overall redundancy for this data set. | 5.2 Redundancy for the current shell. | 5.7 Redundancy for the current shell. |
CC(1/2) | - | - | - |
Refinement | |
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PDB entry ID _entry.id | 3WPA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-01-10 |