| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | LURE BEAMLINE DW32 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LURE |
Beamline _diffrn_source.pdbx_synchrotron_beamline | DW32 |
Temperature [K] _diffrn.ambient_temp | 290 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 1995-03 |
Detector _diffrn_detector.type | MAR scanner 180 mm plate |
| Software | |
Data reduction _software.classification | MOSFLM (V. 5.2) |
Data scaling #1 _software.classification | CCP4 (AGROVATA |
Data scaling #2 _software.classification | ROTAVATA |
Phasing _software.classification | X-PLOR (3.1) |
Model building _software.classification | X-PLOR (3.1) |
Refinement _software.classification | X-PLOR (3.1) |
| 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} | 122.33 44.84 60.96 90.00 98.84 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 17.000 | 1.750 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 1.700 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.050 | 0.403 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 35032 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.50 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.6 | 93.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 3.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1FDS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1996-06-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1780 / 0.2030 |
Structure solution method _refine.pdbx_method_to_determine_struct | MIR + MR |
Starting model _refine.pdbx_starting_model | CALPHAS OF 3ALPHA,20BETA HYDROXYSTEROID DEHYDROGENASE |