| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SSRL BEAMLINE BL9-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL9-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-01-24 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91837,0.97927,0.97913 |
| 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 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 87.074 48.823 111.879 90.00 111.02 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.918370.979270.97913 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.584 | 29.584 | 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 | 0.048 | 0.016 | 0.492 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 20328 | 20170 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 68415 | 13034 | 13137 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.39 | 35.70 | 1.76 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.9 | 95.0 | 94.4 |
Multiplicity _reflns.pdbx_redundancy | 2.9 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PFO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-10-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1714 / 0.2042 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |