| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | \f and \w scans |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | OTHER |
Temperature [K] _diffrn.ambient_temp | 90.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-11-05 |
Detector _diffrn_detector.type | APEX II CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Refinement #1 _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Refinement #2 _software.classification | SHELXL |
Refinement #3 _software.classification | SHELXL-97 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 14.803 18.557 24.178 83.19 84.10 68.04 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 17.150 | 0.970 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.870 | 0.870 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.048 | 0.157 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 27756 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.68 | 4.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.7 | 60.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.4 | 1.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3Q8J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-01-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 17.1 - 0.870 Å |