| 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 | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-02-08 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.5.0109) |
| 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} | 32.41 37.99 86.38 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.82650 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.100 | 1.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.150 | 1.150 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.045 | 0.500 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 37980 | 2422 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.70 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 86.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.3 | 3.1 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3S0A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-05-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.2 - 1.150 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1548 / 0.1780 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3RZS |