| 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 BL9-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL9-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-06-19 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data processing _software.classification | SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk) |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Phasing _software.classification | CNS |
Refinement _software.classification | CNS (Axel T. Brunger; axel.brunger@yale.edu) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 70.889 159.389 104.101 90.00 91.92 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98000 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 104.257 |
High resolution limit [Å] _reflns.d_resolution_high | 2.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.130 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 56574 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.50 |
Completeness [%] _reflns.percent_possible_obs | 99.6 |
Multiplicity _reflns.pdbx_redundancy | 4.8 |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2PG7 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-04-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.0 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2350 / 0.2890 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | coumarin complex of CYP2A6, PDB entry 1Z10 |