| 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 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-12-06 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.11.1_2575: ???) |
| 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} | 42.847 124.501 144.349 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.240 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.186 | 5.970 | 2.200 |
Rmerge _reflns_shell.Rmerge_I_obs | - | 0.087 | 2.102 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.093 | 2.218 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.032 | 0.701 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 40753 | 2247 | 2023 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 3.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.7 | 8.5 | 9.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.400 | 0.996 | 0.364 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8TUZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-08-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.9 - 2.186 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1767 / 0.2391 |
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 |