| 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 | 2020-03-06 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9201 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless (0.7.3) |
Phasing _software.classification | MoRDa |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| 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} | 96.860 34.219 100.445 90.00 99.95 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92010 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.730 | 47.730 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 8.930 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.162 | 0.110 | 0.605 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.175 | 0.117 | 0.688 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.066 | 0.041 | 0.316 |
Total number of observations _reflns_shell.number_measured_all | - | 4114 | 8291 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 41923 | 566 | 1970 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 7.30 | 11.20 | 3.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.4 | 98.9 | 60.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 7.3 | 4.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.984 | 0.991 | 0.653 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7S94 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-09-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.7 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1745 / 0.2168 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4JGS |