| 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 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-07-16 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.03317 |
| Software | |
Data reduction _software.classification | DIALS (2.2.10-g6dafd9427-release) |
Data scaling _software.classification | DIALS (2.2.10-g6dafd9427-release) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 73.769 90.055 95.718 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03317 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 65.590 | 65.650 | 1.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.570 | 4.260 | 1.570 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.060 | 0.032 | 2.016 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.065 | 0.034 | 2.275 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.024 | 0.013 | 1.020 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 601685 | 32034 | 18007 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 88647 | 4774 | 3897 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 12.10 | 59.40 | 0.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 99.3 | 89.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.8 | 6.7 | 4.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.377 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9CCR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-06-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 65.6 - 1.570 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1775 / 0.2035 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |