| 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 | CHESS BEAMLINE A1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CHESS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | A1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-02-14 |
Detector _diffrn_detector.type | ADSC QUANTUM 210 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9772 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | SHELXS |
Refinement #1 _software.classification | PHENIX (1.5_2) |
Refinement #2 _software.classification | SHELXL-97 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.354 41.359 72.308 90.00 104.42 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97720 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 0.920 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.900 | 0.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.pdbx_Rsym_value | 0.078 | 0.580 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 164840 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 25.00 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.3 | 92.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 2.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3KS3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-11-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.8 - 0.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1375 / 0.1452 |
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 |