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 | NSLS BEAMLINE X29A The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X29A Synchrotron beamline. |
Detector technology _diffrn_detector.detector | CCD The general class of the radiation detector. |
Detector _diffrn_detector.type | ADSC QUANTUM 315 The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9204 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | HKL-2000 The classification of the program according to its |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) The classification of the program according to its |
Data reduction #2 _software.classification | HKL-2000 The classification of the program according to its |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) The classification of the program according to its |
Phasing _software.classification | PHASER (R. J. Read; cimr-phaser@lists.cam.ac.uk) The classification of the program according to its |
Refinement _software.classification | REFMAC (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 | 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} | 233.099 Unit-cell length a corresponding to the structure reported in 98.358 Unit-cell length b corresponding to the structure reported in 171.922 Unit-cell length c corresponding to the structure reported in 90.00 Unit-cell angle alpha of the reported structure in degrees. 131.77 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 | 0.92040 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 | 3.210 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.100 The smallest value in angstroms for the interplanar spacings | 6.670 The smallest value in angstroms for the interplanar spacings | 3.100 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.080 The R value for merging intensities satisfying the observed | 0.048 The value of Rmerge(I) for reflections classified as 'observed' | 0.480 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - | - |
Rpim | - | - | - |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 52974 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 5329 The total number of measured reflections which are symmetry- | 5084 The total number of measured reflections which are symmetry- |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.40 The mean of the ratio of the intensities to their | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 The percentage of geometrically possible reflections represented | 97.3 The percentage of geometrically possible reflections represented | 96.7 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 Overall redundancy for this data set. | 6.5 Redundancy for the current shell. | 4.8 Redundancy for the current shell. |
CC(1/2) | - | - | - |
Refinement | |
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PDB entry ID _entry.id | 2R9H |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-09-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 3.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2610 / 0.2800 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |