| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | NSLS BEAMLINE X12C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X12C |
Temperature [K] _diffrn.ambient_temp | 277 |
Detector technology _diffrn_detector.detector | IMAGE PLATE AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 1996-01 |
Detector _diffrn_detector.type | MARRESEARCH |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | X-PLOR (3.851) |
Model building _software.classification | X-PLOR (3.851) |
Refinement _software.classification | X-PLOR (3.851) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 64.3 66.2 106.8 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 26.000 | 1.860 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.046 | 0.284 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 41095 | - |
| <I/σ(I)> | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.0 | 69.4 |
Multiplicity _reflns.pdbx_redundancy | 3.5 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1AKD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1997-05-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.0 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2090 / 0.2650 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | UNPUBLISHED COORDINATES FROM TETRAGONAL FORM OF P450CAM |