| 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 | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-11-15 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20.1_4487: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 106.256 106.256 99.719 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.860 | 2.490 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.410 | 2.410 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.076 | 2.334 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.080 | 2.511 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.024 | 0.901 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 507941 | 32070 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 48570 | 4422 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 16.00 | 0.90 |
Completeness [%] _reflns.percent_possible_obs | 99.8 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.5 | 7.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.476 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8PTA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-07-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.9 - 2.410 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2097 / 0.2262 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |