| 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 | DIAMOND BEAMLINE I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-06-25 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9795 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | xia2 |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 49.491 54.452 76.900 100.57 97.73 117.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 73.220 | 73.260 | 2.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.140 | 5.810 | 2.140 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.073 | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.103 | 0.047 | 0.726 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.073 | 0.033 | 0.514 |
Total number of observations _reflns_shell.number_measured_all | - | 3273 | 3103 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36519 | 1868 | 1738 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 3.80 | 7.10 | 1.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.1 | 99.0 | 92.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.8 | 1.8 | 1.8 |
CC(1/2) _reflns.pdbx_CC_half | 0.992 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7AK7 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-09-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.7 - 2.140 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2197 / 0.2634 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5FVJ |