| 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 | 2021-09-09 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.965459 |
| Software | |
Data reduction _software.classification | XDS (20170601) |
Data scaling _software.classification | STARANISO (2.3.77) |
Phasing _software.classification | BUSTER (2.11.8) |
Refinement #1 _software.classification | BUSTER (2.11.8) |
Refinement #2 _software.classification | BUSTER (2.11.8) |
| 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} | 86.154 124.502 165.418 90.00 92.86 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96546 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 34.420 | 34.420 | 3.335 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.928 | 6.985 | 2.928 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.097 | 0.030 | 0.987 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.109 | 0.034 | 1.104 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.049 | 0.015 | 0.487 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 55994 | 5599 | 5600 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.52 | 32.47 | 1.72 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.1 | 99.5 | 65.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.8 | 4.4 | 5.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.582 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8TGD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-07-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.4 - 2.928 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2175 / 0.2516 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |