Experiment | |
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Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD SINGLE WAVELENGTH, LAUE, or MAD. |
Source type _diffrn_source.source | SYNCHROTRON The general class of the radiation source. |
Source details _diffrn_source.type | ESRF BEAMLINE ID29 The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 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 | 2010-07-03 The date of data collection. |
Detector _diffrn_detector.type | ADSC QUANTUM 210 The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9789, 0.9790, 0.85, 1.00 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | ADSC (Quantum) The classification of the program according to its |
Data reduction _software.classification | MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) The classification of the program according to its |
Data scaling _software.classification | SCALA (3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) The classification of the program according to its |
Phasing _software.classification | SHARP The classification of the program according to its |
Refinement _software.classification | PHENIX (1.6.4_486; 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 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 94.98 Unit-cell length a corresponding to the structure reported in 116.57 Unit-cell length b corresponding to the structure reported in 191.37 Unit-cell length c corresponding to the structure reported in 98.51 Unit-cell angle alpha of the reported structure in degrees. 104.08 Unit-cell angle beta of the reported structure in degrees. 108.51 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97890 The radiation wavelength in angstroms. 0.97900 The radiation wavelength in angstroms. 0.85000 The radiation wavelength in angstroms. 1.00000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.979 The largest value in angstroms for the interplanar spacings | 29.979 The highest value in angstroms for the interplanar spacings | 3.160 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.000 The smallest value in angstroms for the interplanar spacings | 9.490 The smallest value in angstroms for the interplanar spacings | 3.000 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.165 The R sym value as a decimal number. | 0.054 R sym value in percent. | 1.217 R sym value in percent. |
Rmeas | - | - | - |
Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 11318 The total number of reflections measured for this | 52731 The total number of reflections measured for this |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 139150 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 4146 The total number of measured reflections which are symmetry- | 20452 The total number of measured reflections which are symmetry- |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 4.20 The mean of the ratio of the intensities to their | 15.30 The ratio of the mean of the intensities of the reflections | 0.80 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.5 The percentage of geometrically possible reflections represented | 90.4 The percentage of geometrically possible reflections represented | 96.0 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.6 Overall redundancy for this data set. | 2.7 Redundancy for the current shell. | 2.6 Redundancy for the current shell. |
CC(1/2) | - | - | - |
Refinement | |
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PDB entry ID _entry.id | 3RKO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-04-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 3.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2319 / 0.2816 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |