| 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 | MACSCIENCE |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-03-28 |
Detector _diffrn_detector.type | BRUKER SMART 6000 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data collection _software.classification | APEX |
Data reduction _software.classification | SAINT |
Data scaling _software.classification | SADABS |
Phasing _software.classification | SHELXD |
Refinement #1 _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Refinement #2 _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} | 50.096 57.973 74.395 90.0 90.0 90.0 |
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 | 37.200 | 1.700 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 1.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.038 | 0.100 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 28897 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 40.60 | 8.38 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 91.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.2 | 2.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3E3T |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-08-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.2 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1570 / 0.2130 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |