| 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 | ALS BEAMLINE 8.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2002-09-27 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.1.24) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 61.52 61.52 256.73 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.10000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 2.680 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.650 | 2.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.077 | 0.396 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 13984 | - |
<I/σ(I)> _reflns_shell.meanI_over_sigI_obs | - | 2.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.7 | 94.9 |
| Multiplicity | - | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1Q5E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2003-08-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 2.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2337 / 0.2992 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | Imidazole bound cytochrome P450epoK |