| 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 | 291 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-06-06 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9786 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.8) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 55.067 98.534 58.837 90.00 107.67 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97860 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.270 | 49.270 | 1.890 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.850 | 9.060 | 1.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.054 | 0.022 | 0.759 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 185584 | 1593 | 11461 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 50275 | 447 | 3055 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 12.40 | 40.10 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 98.1 | 97.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.6 | 3.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.682 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8E61 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-08-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.3 - 1.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1760 / 0.2170 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6XMK |