| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | EMBL/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X11 |
Temperature [K] _diffrn.ambient_temp | 103 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 1997-04-26 |
Detector _diffrn_detector.type | MARRESEARCH |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | SHELXL-97 |
Model building _software.classification | SHELXL-97 |
Refinement _software.classification | SHELXL-97 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 4 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 112.44 112.44 112.44 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90910 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 26.500 | 1.500 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.400 | 1.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.047 | 0.511 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 24157 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 25.00 | 3.42 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.5 | 10.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1AWD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1997-10-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 1.400 Å |
R _refine.ls_R_factor_obs | 0.1464 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.1811 |
Structure solution method _refine.pdbx_method_to_determine_struct | ANOMALOUS DISPERSION TO FIND THE TWO FE ATOMS USING 2.3 ANGSTROM CU ROTATING ANODE/MULTIWIRE DATA. THE REMAINING ATOMS WERE THEN FOUND BY ROTATING A FRAGMENT (FROM ENTRY 1FXL) ABOUT THE IRON ATOMS TO MINIMIZE THE CORRELATION COEFFICIENT BETWEEN F(OBS) AND F(CALC). |