| 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 | 2006-06-13 |
Detector _diffrn_detector.type | SBC-3 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data collection _software.classification | SBC-Collect |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing #1 _software.classification | SHELXD |
Phasing #2 _software.classification | MLPHARE |
Phasing #3 _software.classification | SOLVE |
Phasing #4 _software.classification | HKL-3000 |
Phasing #5 _software.classification | DM |
Phasing #6 _software.classification | RESOLVE |
Model building #1 _software.classification | DM |
Model building #2 _software.classification | RESOLVE |
Refinement _software.classification | REFMAC (5.2) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 75.930 75.930 103.608 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.700 | 1.910 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.860 | 1.860 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.078 | 0.906 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 29531 | 2372 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 41.30 | 2.04 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 98.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.2 | 9.2 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2NWH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2006-11-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.7 - 1.860 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1936 / 0.2331 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |