| 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 | ESRF BEAMLINE ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 295 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2011-03-03 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (PHENIX.REFINE) |
| 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} | 34.361 35.316 43.993 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.77000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.320 | 1.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.000 | 1.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.040 | 0.470 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 28427 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.40 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.7 | 98.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.3 | 3.1 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4AR5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-04-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.5 - 1.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1095 / 0.1189 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 100 K 0.80 A RESOLUTION OXIDISED PF RUBREDOXIN STRUCTURE. |