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 | SSRL BEAMLINE BL9-2 The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL9-2 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 | 2005-03-31 The date of data collection. |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.89194, 0.97944 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | MOSFLM The classification of the program according to its |
Data scaling #1 _software.classification | SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk) The classification of the program according to its |
Data scaling #2 _software.classification | CCP4 (SCALA) The classification of the program according to its |
Model building _software.classification | SHELXE The classification of the program according to its |
Refinement _software.classification | REFMAC (5.2.0005; Murshudov, G.N.; ccp4@dl.ac.uk) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 111.307 Unit-cell length a corresponding to the structure reported in 111.307 Unit-cell length b corresponding to the structure reported in 383.222 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 | 0.95369 The radiation wavelength in angstroms. 0.89194 The radiation wavelength in angstroms. 0.97944 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
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Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.100 The largest value in angstroms for the interplanar spacings | 29.100 The highest value in angstroms for the interplanar spacings | 2.320 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.260 The smallest value in angstroms for the interplanar spacings | 10.110 The smallest value in angstroms for the interplanar spacings | 2.260 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.130 The R value for merging intensities satisfying the observed | 0.054 The value of Rmerge(I) for reflections classified as 'observed' | 0.707 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - | - |
Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 900 The number of reflections classified as 'observed' | 6211 The number of reflections classified as 'observed' |
Total number unique _reflns.number_obs | 83429 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 | 4.50 The mean of the ratio of the intensities to their | 10.60 The ratio of the mean of the intensities of the reflections | 1.00 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs | 99.5 The percentage of geometrically possible reflections represented | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 Overall redundancy for this data set. | 5.5 Redundancy for the current shell. | 2.8 Redundancy for the current shell. |
CC(1/2) | - | - | - |
Refinement | |
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PDB entry ID _entry.id | 2ANU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2005-08-11 |