| 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 | BSRF BEAMLINE 3W1A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | BSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 3W1A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-11-26 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9797 |
| Software | |
Data collection _software.classification | MAR345dtb |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (phenix.refine) |
| 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} | 49.296 70.599 76.726 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97970 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 1.890 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.860 | 1.860 |
Rmerge _reflns.pdbx_Rsym_value | 0.034 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 22049 | 1045 |
| <I/σ(I)> | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.3 | 91.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.2 | 5.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3LE3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-01-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.3 - 1.861 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1928 / 0.2340 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |