| 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 | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-12-15 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92010 |
| Software | |
Data reduction _software.classification | DIALS (2.2.10) |
Data scaling #1 _software.classification | Aimless (0.7.7) |
Data scaling #2 _software.classification | STARANISO |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20rc3_4406) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 65 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 109.028 109.028 48.641 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92010 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 54.520 | 1.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.410 | 1.410 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.108 | 1.190 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.112 | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.049 | 0.729 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 47235 | 1275 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.20 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.0 | 71.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.1 | 7.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.493 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7TW9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-02-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.3 - 1.410 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1922 / 0.2319 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5C8T, 7N1O |