| 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 | ESRF BEAMLINE ID14-4 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID14-4 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-09-09 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (PHENIX.REFINE: 1.7.3_928) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 153.051 92.894 123.309 90.00 98.43 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.28200 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 2.850 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 2.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.070 | 0.590 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 80344 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.40 | 1.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.4 | 97.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.3 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4BHW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-04-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.6 - 2.799 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2077 / 0.2441 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |
Starting model _refine.pdbx_starting_model | PDB ENTRY 3BIY |