| 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 17-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-10-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0000 |
| Software | |
Data collection _software.classification | JDirector |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.3.11; 19/08/14; Phil Evans) |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 97.925 164.392 186.181 90.00 90.02 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.820 | 47.820 | 2.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.900 | 15.880 | 2.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.135 | 0.045 | 0.635 |
| Rmeas | - | - | - |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.032 | 0.418 |
Total number of observations _reflns_shell.number_measured_all | - | 2507 | 20876 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 129666 | 774 | 6417 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.90 | 18.60 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 93.4 | 99.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.2 | 3.3 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4RSQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-11-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.8 - 2.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1939 / 0.2545 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3PZF |