| 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 BL11-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL11-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-04-10 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
| Software | |
Data processing _software.classification | XSCALE (Wolfgang Kabsch) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
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 #1 _software.classification | BUSTER-TNT (BUSTER 2.8.0; Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.8.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 118.569 61.961 169.407 90.00 94.19 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97849 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.778 | 46.778 | 2.480 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.390 | 5.120 | 2.390 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.123 | 0.071 | 0.538 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 23896 | 11710 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 48581 | 4974 | 5084 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.04 | 16.40 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 96.8 | 99.6 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PGV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-11-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.8 - 2.390 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1666 / 0.2106 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |