| 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-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-07-19 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979338 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 45.097 53.533 113.680 90.00 100.84 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97934 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 34.130 | 2.480 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.390 | 2.390 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.104 | 0.713 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.123 | 0.847 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.065 | 0.453 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 37006 | 3654 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 10643 | 1086 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.50 | 1.60 |
Completeness [%] _reflns.percent_possible_obs | 99.7 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.614 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9EET |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-11-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.1 - 2.390 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1932 / 0.2288 |
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 |