| 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 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 | 2010-07-22 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
| Software | |
Data processing _software.classification | SCALA (3.3.15; 2009/03/31; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Phasing _software.classification | SOLVE (Tom Terwilliger; terwilliger@LANL.gov) |
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 | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 57.762 60.042 107.734 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97903 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.919 | 28.919 | 2.150 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 9.390 | 2.100 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.119 | 0.047 | 0.821 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 1165 | 8072 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 22569 | 289 | 1655 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.00 | 21.70 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 95.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.8 | 4.0 | 4.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PPB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-11-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.9 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1742 / 0.2093 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |