| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2007-07-06 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97946 |
| Software | |
Data collection _software.classification | MAR345 (CCD) |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | CNS (1.1) |
Refinement _software.classification | CNS (1.1; Axel T. Brunger; axel.brunger@yale.edu) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 74.977 85.094 97.846 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97946 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.413 | 42.413 | 2.400 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.320 | 5.000 | 2.320 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.083 | 0.049 | 0.715 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 24030 | 2987 | 752 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.27 | - | 0.78 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 85.6 | 99.8 | 27.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.6 | 13.5 | 1.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2RGZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-10-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.0 - 2.610 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1610 / 0.2490 |
Structure solution method _refine.pdbx_method_to_determine_struct | Multi-conformer re-refinement |
Starting model _refine.pdbx_starting_model | PDB entry 2QPP |