Experiment | |
---|---|
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 | ROTATING ANODE The general class of the radiation source. |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF The make, model or name of the source of radiation. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | IMAGE PLATE The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2009-06-18 The date of data collection. |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | StructureStudio The classification of the program according to its |
Data reduction _software.classification | DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com) The classification of the program according to its |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) The classification of the program according to its |
Phasing #1 _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) The classification of the program according to its |
Phasing #2 _software.classification | RESOLVE (Thomas C. Terwilliger; terwilliger@lanl.gov) The classification of the program according to its |
Refinement _software.classification | PHENIX (1.8_1066; Paul D. Adams; PDAdams@lbl.gov) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 41.414 Unit-cell length a corresponding to the structure reported in 45.894 Unit-cell length b corresponding to the structure reported in 112.138 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. 90.0 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.000 The largest value in angstroms for the interplanar spacings | 25.000 The highest value in angstroms for the interplanar spacings | 1.550 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.520 The smallest value in angstroms for the interplanar spacings | 4.120 The smallest value in angstroms for the interplanar spacings | 1.520 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.045 The R sym value as a decimal number. | 0.022 R sym value in percent. | 0.563 R sym value in percent. |
Rmeas | - | - | - |
Rpim | - | - | - |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 32840 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 1804 The total number of measured reflections which are symmetry- | 1490 The total number of measured reflections which are symmetry- |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.60 The mean of the ratio of the intensities to their | 52.00 The ratio of the mean of the intensities of the reflections | 2.00 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.2 The percentage of geometrically possible reflections represented | 97.4 The percentage of geometrically possible reflections represented | 89.8 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.3 Overall redundancy for this data set. | 3.3 Redundancy for the current shell. | 2.7 Redundancy for the current shell. |
CC(1/2) | - | - | - |
Refinement | |
---|---|
PDB entry ID _entry.id | 4G4K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-07-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.7 - 1.520 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1798 / 0.2086 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3BS1 |