| 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 (5.5.0110; 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} | 67.118 106.180 117.408 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97892 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.134 | 29.134 | 1.970 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 4.080 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.063 | 0.022 | 0.580 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 26235 | 25864 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 66710 | 12700 | 12888 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.07 | 30.60 | 1.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 98.3 | 98.1 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PAS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-10-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.1 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1671 / 0.2107 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |