| 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 | APS BEAMLINE 19-BM |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-BM |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-07-26 |
Detector _diffrn_detector.type | SBC-3 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97945 |
| Software | |
Data collection #1 _software.classification | SBC-Collect |
Data collection #2 _software.classification | HKL-3000 |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing #1 _software.classification | HKL-3000 |
Phasing #2 _software.classification | SHELXS |
Phasing #3 _software.classification | MLPHARE |
Phasing #4 _software.classification | BUCCANEER |
Model building _software.classification | BUCCANEER |
Refinement #1 _software.classification | PHENIX (phenix.refine: 1.6.2_432) |
Refinement #2 _software.classification | REFMAC (5.5) |
| 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} | 180.153 73.247 87.518 90.00 112.48 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97945 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 2.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 2.500 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.094 | 0.497 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 36456 | 1785 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.10 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 98.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.5 | 4.5 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3OP1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-08-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.8 - 2.488 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1980 / 0.2650 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |