| 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 | SSRF BEAMLINE BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-03-19 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9789 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | Aimless (0.6.2) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.18.2_3874) |
| 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} | 40.103 47.910 87.309 90.00 94.39 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97890 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.910 | 47.910 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 8.950 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.073 | 0.059 | 0.125 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.085 | 0.069 | 0.147 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.044 | 0.036 | 0.075 |
Total number of observations _reflns_shell.number_measured_all | - | 1027 | 5700 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 21816 | 280 | 1585 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 11.70 | 15.70 | 7.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.0 | 99.0 | 97.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.7 | 3.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.987 | 0.971 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6KOK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-08-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.5 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2043 / 0.2497 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4IKB |