| 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 | 2019-09-14 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0266) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 87.818 136.827 230.036 90.00 95.35 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 53.130 | 53.130 | 2.170 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.130 | 11.670 | 2.130 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.111 | 0.055 | 0.512 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.127 | 0.064 | 0.590 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.060 | 0.032 | 0.289 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 653136 | 3854 | 31168 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 150876 | 956 | 7466 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 7.20 | 14.70 | 2.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.9 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.3 | 4.0 | 4.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.990 | 0.814 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7AG4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-09-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 52.0 - 2.130 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1805 / 0.2008 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2ZBL |