| 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 22-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-03-05 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00000 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.14_3260) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 80.910 49.519 89.085 90.00 96.18 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.170 | 50.000 | 2.684 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.591 | 7.020 | 2.591 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.120 | 0.031 | 0.370 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.149 | 0.038 | 0.504 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.088 | 0.022 | 0.341 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 17712 | 1119 | 463 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.39 | - | 1.75 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 75.7 | 94.2 | 24.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.4 | 2.6 | 1.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.980 | 0.985 | 0.757 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7RTG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-08-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.2 - 2.591 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2014 / 0.2608 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3IAR |