| 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 | ALBA BEAMLINE XALOC |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALBA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | XALOC |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-07-13 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97951 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.1.27; 11/07/12; Phil Evans) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.8_1069; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 31.503 31.503 106.710 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97951 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.570 | 19.070 | 1.000 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.980 | 5.370 | 0.980 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.037 | 0.048 | 0.169 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 735 | 2555 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 35524 | 236 | 1418 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 29.50 | 36.80 | 3.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.9 | 85.8 | 82.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.8 | 3.1 | 1.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4HVU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-11-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.1 - 0.980 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1449 / 0.1600 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 3FJ5 |