| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | SIEMENS |
Temperature [K] _diffrn.ambient_temp | 293.0 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 1997-04-28 |
Detector _diffrn_detector.type | SIEMENS HI-STAR |
| Software | |
Data reduction _software.classification | SADIE |
Data scaling _software.classification | SAINT |
Phasing _software.classification | XTAL (V. 3.0) |
Model building _software.classification | XTAL3.0 |
Refinement _software.classification | SHELXL-97 |
| 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} | 51.734 71.863 74.935 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 2.081 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.008 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.059 | 0.360 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 16621 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.40 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 86.0 | 38.6 |
Multiplicity _reflns.pdbx_redundancy | 4.9 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1CWS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1999-08-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 2.000 Å |
R _refine.ls_R_factor_obs | 0.1680 WARNING: neither Rwork nor Rfree given |
Structure solution method _refine.pdbx_method_to_determine_struct | MIR |