| 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 | DIAMOND BEAMLINE I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-04-05 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9795 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | Arcimboldo |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| 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} | 27.660 63.160 47.301 90.00 91.68 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.850 | 37.850 | 2.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 8.910 | 2.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.249 | 0.103 | 1.100 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.270 | 0.112 | 1.187 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.103 | 0.044 | 0.444 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 64760 | 809 | 5382 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 9443 | 131 | 768 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 4.80 | 9.30 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 97.5 | 98.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.2 | 7.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.984 | 0.991 | 0.806 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8A3J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-06-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.9 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2272 / 0.2692 |
Structure solution method _refine.pdbx_method_to_determine_struct | AB INITIO PHASING |