| 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 | SSRL BEAMLINE BL12-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL12-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-01-29 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.99984 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | autoXDS |
Data scaling _software.classification | Aimless (0.5.17) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 39.873 39.873 178.656 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99984 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.730 | 35.730 | 1.190 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.170 | 6.430 | 1.170 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.069 | 0.040 | 0.776 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 56103 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 24.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 99.9 | 86.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 18.4 | 17.1 | 10.8 |
CC(1/2) _reflns.pdbx_CC_half | 1.000 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5K9B |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-05-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.5 - 1.174 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1495 / 0.1676 |
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 |