| 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 | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-11-25 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.771 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | SHARP |
Refinement _software.classification | REFMAC (5.7.0029; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 101.41 101.41 67.69 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.77100 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.950 | 43.950 | 2.210 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.150 | 9.620 | 2.150 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.104 | 1.171 | 1.171 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.033 | 1.291 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 2686 | 17342 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 42287 | 472 | 3117 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.19 | 41.81 | 1.98 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 98.5 | 99.6 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PWS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-03-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.0 - 2.150 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1892 / 0.2155 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4OL4 |