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 | SYNCHROTRON The general class of the radiation source. |
Source details _diffrn_source.type | APS BEAMLINE 22-BM The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-BM 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 | 2016-02-15 The date of data collection. |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | HKL-2000 The classification of the program according to its |
Data scaling _software.classification | Aimless (0.5.31) The classification of the program according to its |
Phasing _software.classification | PHENIX The classification of the program according to its |
Refinement _software.classification | PHENIX (1.10_2155) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.877 Unit-cell length a corresponding to the structure reported in 37.609 Unit-cell length b corresponding to the structure reported in 62.072 Unit-cell length c corresponding to the structure reported in 90.00 Unit-cell angle alpha of the reported structure in degrees. 96.37 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 | 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 | 19.990 The largest value in angstroms for the interplanar spacings | 19.990 The highest value in angstroms for the interplanar spacings | 1.450 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.420 The smallest value in angstroms for the interplanar spacings | 7.660 The smallest value in angstroms for the interplanar spacings | 1.420 The smallest value in angstroms for the interplanar spacings |
Rmerge | - | - | - |
Rmeas | - | - | - |
Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 34701 Total number of measured reflections. | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 34701 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 135 The total number of measured reflections classified as 'observed' | 1275 The total number of measured reflections classified as 'observed' |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.40 The mean of the ratio of the intensities to their | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.6 The percentage of geometrically possible reflections represented | 53.7 The percentage of geometrically possible reflections represented | 69.6 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.0 Overall redundancy for this data set. | 1.0 Redundancy for the current shell. | 1.0 Redundancy for the current shell. |
CC(1/2) | - | - | - |
Refinement | |
---|---|
PDB entry ID _entry.id | 6DON |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 1.422 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1562 / 0.1954 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 1ZBL |