| 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 | SSRL BEAMLINE BL14-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL14-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-07-24 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing #1 _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Phasing #2 _software.classification | SHELXD |
Phasing #3 _software.classification | autoSHARP |
Refinement _software.classification | REFMAC (5.6.0093; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 104.592 137.810 223.165 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97898 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.966 | 29.966 | 2.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.230 | 4.780 | 2.230 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.073 | 0.031 | 0.534 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 114028 | 115688 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 154800 | 29501 | 30326 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.23 | 32.50 | 2.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.7 | 95.5 | 99.6 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PW3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-12-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 2.230 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1592 / 0.1812 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |