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 | CLSI BEAMLINE 08ID-1 The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08ID-1 Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 77.2 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 | 2011-01-21 The date of data collection. |
Detector _diffrn_detector.type | RAYONIX MX-300 The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97949 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | DENZO The classification of the program according to its |
Data scaling #1 _software.classification | XDS The classification of the program according to its |
Data scaling #2 _software.classification | HKL-2000 The classification of the program according to its |
Data scaling #3 _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) The classification of the program according to its |
Phasing _software.classification | PHASER (2.1.4; Wed Jun 24 14:00:05 2009; Randy J. Read; cimr-phaser@lists.cam.ac.uk) The classification of the program according to its |
Refinement #1 _software.classification | PHENIX (1.8_1069) The classification of the program according to its |
Refinement #2 _software.classification | REFMAC (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 63 2 2 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 208.941 Unit-cell length a corresponding to the structure reported in 208.941 Unit-cell length b corresponding to the structure reported in 86.081 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 | 0.97949 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
---|---|---|---|
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 | 4.370 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 4.300 The smallest value in angstroms for the interplanar spacings | 11.630 The smallest value in angstroms for the interplanar spacings | 4.300 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.111 The R value for merging intensities satisfying the observed | - | 0.916 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - | - |
Rpim | - | - | - |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 7908 The number of reflections in the REFLN list (not the DIFFRN_REFLN | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.90 The mean of the ratio of the intensities to their | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 The percentage of geometrically possible reflections represented | 100.0 The percentage of geometrically possible reflections represented | 99.7 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 17.8 Overall redundancy for this data set. | 17.9 Redundancy for the current shell. | 9.7 Redundancy for the current shell. |
CC(1/2) | - | - | - |
Refinement | |
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PDB entry ID _entry.id | 4IIT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-12-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.4 - 4.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2884 / 0.3627 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3PW1, chains A and C, 3EGR, chain Å |