| 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 24-ID-C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-C |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-03-27 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9792 |
| Software | |
Data reduction _software.classification | MOSFLM (7.2.1) |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing #1 _software.classification | PHASER (2.8.2) |
Phasing #2 _software.classification | DM (7.0.058) |
Refinement _software.classification | PHENIX (1.13-2998) |
| 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} | 184.261 60.044 67.298 90.00 94.65 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97920 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 91.827 | 19.703 | 1.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.791 | 5.690 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.215 | 0.109 | 0.522 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.240 | 0.120 | 0.659 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.084 | 0.039 | 0.299 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 67697 | 2179 | 9357 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.60 | 4.10 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 96.7 | 94.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.0 | 8.3 | 4.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.945 | - | 0.797 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6DUC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.7 - 1.791 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1853 / 0.2315 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4HPJ |