| 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 | APS BEAMLINE 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-05-28 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.987 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0258) |
| 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} | 113.190 54.512 45.129 90.00 100.02 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98700 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 4.340 | 1.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.068 | 0.044 | 0.500 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.081 | 0.052 | 0.602 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.043 | 0.028 | 0.333 |
Total number of observations _reflns.pdbx_number_measured_all | 114804 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 33926 | 1778 | 1644 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.1 | 96.0 | 93.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.4 | 3.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.996 | 0.684 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XBH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-06-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.1 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1735 / 0.2207 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 6YB7 |