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 BL44XU 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 | BL44XU 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 | 2013-05-12 The date of data collection. |
Detector _diffrn_detector.type | RAYONIX MX300HE The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.90000 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | BSS The classification of the program according to its |
Data reduction _software.classification | HKL-2000 The classification of the program according to its |
Data scaling _software.classification | HKL-2000 The classification of the program according to its |
Phasing _software.classification | PHASER The classification of the program according to its |
Refinement _software.classification | REFMAC (5.5.0109) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 34.828 Unit-cell length a corresponding to the structure reported in 28.657 Unit-cell length b corresponding to the structure reported in 63.744 Unit-cell length c corresponding to the structure reported in 90.00 Unit-cell angle alpha of the reported structure in degrees. 105.18 Unit-cell angle beta of the reported structure in degrees. 90.00 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | 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 | 2.280 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 The smallest value in angstroms for the interplanar spacings | 2.200 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.055 The R sym value as a decimal number. | 0.345 R sym value in percent. |
Rmeas | - | - |
Rpim | - | - |
Total number of observations | - | - |
Total number unique _reflns.number_obs | 6299 The number of reflections in the REFLN list (not the DIFFRN_REFLN | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 24.90 The mean of the ratio of the intensities to their | 3.20 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.8 The percentage of geometrically possible reflections represented | 95.5 The percentage of geometrically possible reflections represented |
Multiplicity _reflns_shell.pdbx_redundancy | - | 3.8 Redundancy for the current shell. |
CC(1/2) | - | - |
Refinement | |
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PDB entry ID _entry.id | 3WI8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-09-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 18.0 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1861 / 0.2532 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |