| 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 | SPRING-8 BEAMLINE BL41XU |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SPring-8 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL41XU |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-29 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | Aimless (0.7.4; 13/12/18; Phil Evans) |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0258) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 163.561 163.561 143.060 90.0 90.0 90.0 |
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 | 89.940 | 89.940 | 3.340 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.180 | 10.550 | 3.180 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.098 | 0.039 | 0.876 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.106 | 0.044 | 0.947 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 0.020 | 0.353 |
Total number of observations _reflns_shell.number_measured_all | - | 6250 | 30518 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 33268 | 1048 | 4353 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.60 | 34.90 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.0 | 7.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.985 | 0.976 | 0.726 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XU4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-01-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 89.9 - 3.180 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2791 / 0.3483 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3EK7 |