| 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 | ELETTRA BEAMLINE 11.2C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ELETTRA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 11.2C |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-09-28 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | autoPROC (1.0.5) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0238) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 80.274 80.839 179.840 101.17 91.67 117.25 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 174.820 | 174.820 | 1.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.870 | 10.240 | 1.870 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.066 | 0.032 | 0.501 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.071 | 0.035 | 0.543 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.027 | 0.014 | 0.206 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 2129682 | 11246 | 104836 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 313786 | 1904 | 15389 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 17.00 | 43.20 | 3.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.1 | 97.1 | 96.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.8 | 5.9 | 6.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.929 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7QF6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-12-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 174.8 - 1.870 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1719 / 0.2093 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | AlphaFold |