| 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 | APS BEAMLINE 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-10-18 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.12713 |
| Software | |
Data reduction _software.classification | XDS (Mar 15, 2019) |
Data scaling _software.classification | XSCALE (Mar 15, 2019) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.19.2) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 86.56 86.56 143.73 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.12713 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.280 | 43.280 | 2.570 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 11.180 | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.111 | 0.042 | 1.850 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.113 | 0.043 | 1.886 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 518383 | 5456 | 37770 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 19636 | 278 | 1423 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.51 | 54.84 | 1.46 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 97.2 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 26.4 | 19.6 | 26.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.868 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7TA3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-12-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.3 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2459 / 0.2767 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1TNF_A |