| 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 | 2020-11-09 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X CdTe 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9762 |
| Software | |
Data reduction _software.classification | XDS (XDS-GUI (GPL V2)) |
Data scaling _software.classification | Aimless (Version 0.7.4) |
Phasing _software.classification | MOLREP (Version 11.0 /22.07.2010/) |
Refinement _software.classification | REFMAC (5.8.0419) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 91.295 105.560 106.913 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97620 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.690 | 2.640 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.530 | 2.530 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.136 | 0.868 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.141 | 0.902 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.038 | 0.242 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 470613 | 56564 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35068 | 4206 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 15.00 | 3.40 |
Completeness [%] _reflns.percent_possible_obs | 99.9 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.4 | 13.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.872 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8BYR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-12-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.7 - 2.530 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1919 / 0.2604 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3RFQ |