| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-11-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97622 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | MOLREP |
Refinement #1 _software.classification | REFMAC (5.8.0352) |
Refinement #2 _software.classification | REFMAC (5.8.0352) |
| 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} | 32.519 35.725 52.290 81.566 83.242 65.060 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97622 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 32.225 | 32.200 | 1.440 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.420 | 7.780 | 1.420 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.033 | 0.025 | 0.323 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.046 | 0.035 | 0.457 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.025 | 0.323 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 37722 | 389 | 3172 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.80 | - | - |
Completeness [%] _reflns.percent_possible_obs | 94.9 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.0 | 2.1 | 1.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.996 | 0.862 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8B7X |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-10-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.2 - 1.420 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1655 / 0.2281 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3zkw |