| 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 | ALS BEAMLINE 5.0.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-09-12 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | PHASER (2.7.16) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 52.297 52.297 179.215 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.800 | 44.800 | 1.720 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.690 | 9.100 | 1.690 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.037 | 0.025 | 1.411 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.037 | 0.026 | 1.450 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.006 | 0.006 | 0.326 |
Total number of observations _reflns.pdbx_number_measured_all | 569211 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 17169 | 165 | 783 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 44.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 99.7 | 96.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 33.2 | 23.2 | 19.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.671 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6E1W |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-07-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.9 - 1.690 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1805 / 0.2101 |
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 |