| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-09-30 |
Detector _diffrn_detector.type | RIGAKU SATURN 944 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5417 |
| Software | |
Data collection _software.classification | CrystalClear |
Data scaling #1 _software.classification | d*TREK (Jim W. Pflugrath; Jim.Pflugrath@Rigaku.com) |
Data scaling #2 _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 118.0 55.2 75.1 90.0 104.9 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54170 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.052 | 20.052 | 1.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.703 | 10.000 | 1.703 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.034 | 0.024 | 0.328 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 2364 | 48808 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 46573 | 236 | 10750 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 33.95 | 91.13 | 4.68 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.9 | 84.9 | 75.4 |
Multiplicity _reflns.pdbx_redundancy | 7.2 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4NO3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-11-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.1 - 1.703 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2080 / 0.2318 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3BH9 |