| 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 | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2020-02-14 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97872 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0258) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 93.667 138.613 99.438 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97872 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.710 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.680 | 4.560 | 1.680 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.097 | 0.032 | 1.279 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.101 | 0.033 | 1.326 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.009 | 0.346 |
Total number of observations _reflns.pdbx_number_measured_all | 1088178 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 73688 | 3915 | 3677 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.9 | 99.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.8 | 14.3 | 14.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.780 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7RON |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-07-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.4 - 1.680 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1556 / 0.1893 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |