| 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 | APS BEAMLINE 22-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 95 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 2005-07-16 |
Detector _diffrn_detector.type | MARRESEARCH |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | SHELX |
Model building _software.classification | SHELX |
Refinement _software.classification | SHELXL-97 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 19.677 39.901 75.089 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.000001.54000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 1.090 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.050 | 1.050 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.086 | 0.401 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 13770 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 22.50 | 3.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.3 | 74.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.7 | 4.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2F4K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2005-11-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 1.050 Å |
R _refine.ls_R_factor_obs | 0.1400 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.1660 |
Structure solution method _refine.pdbx_method_to_determine_struct | AB INITIO |
Starting model _refine.pdbx_starting_model | 1WY3 WITHOUT SOLVENT |