| 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 I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-06-12 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9126 |
| Software | |
Data reduction #1 _software.classification | DIALS |
Data reduction #2 _software.classification | xia2 |
Data scaling _software.classification | Aimless |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0267) |
| 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} | 113.954 53.080 44.546 90.00 103.02 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91260 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 55.510 | 55.510 | 1.320 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.300 | 6.990 | 1.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.199 | 0.069 | 6.011 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.209 | 0.073 | 6.402 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.066 | 0.023 | 2.163 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 627154 | 4287 | 25324 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 62149 | 436 | 2913 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.70 | 27.60 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.2 | 99.7 | 88.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.1 | 9.8 | 8.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.992 | 0.310 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7AEH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-09-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.9 - 1.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1382 / 0.1735 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5r8t |