| 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 | ESRF BEAMLINE MASSIF-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-09-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0332 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0267) |
| 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} | 36.775 55.980 139.576 90.000 94.462 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03320 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 139.150 | 139.150 | 1.780 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.750 | 9.090 | 1.750 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.075 | 0.040 | 0.612 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.089 | 0.048 | 0.727 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.047 | 0.025 | 0.388 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 194963 | 1502 | 10269 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 56312 | 443 | 3005 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.50 | 26.70 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 99.6 | 98.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.4 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.992 | 0.664 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7T1D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-12-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.0 - 1.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1630 / 0.2128 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | CRELUX reference structure of SIRT2 |