| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | EMBL/DESY, HAMBURG BEAMLINE BW7B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | EMBL/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BW7B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2003-08-19 |
Detector _diffrn_detector.type | MARRESEARCH |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8416 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Model building _software.classification | SHELX |
Refinement #1 _software.classification | SHELXL-97 |
Refinement #2 _software.classification | XTALVIEW |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 22.532 58.469 24.148 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.84160 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 5.800 | 1.200 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.000 | 1.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.095 | 0.147 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 8848 | 3718 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.10 | 12.63 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 100.0 |
| Multiplicity | - | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1QYL |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2003-09-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 5.8 - 1.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1493 / 0.1838 |
Structure solution method _refine.pdbx_method_to_determine_struct | AB INITIO |
Starting model _refine.pdbx_starting_model | NDB entry udg028 |