| 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 | 2017-05-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97952 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | SHELX |
Refinement _software.classification | REFMAC (5.8.0419) |
| 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} | 48.081 75.167 69.074 90.000 107.423 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97952 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.550 | 49.550 | 1.530 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 8.220 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.047 | 0.025 | 0.409 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.060 | 0.032 | 0.523 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.037 | 0.019 | 0.322 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 73564 | 460 | 3553 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.50 | - | - |
Completeness [%] _reflns.percent_possible_obs | 98.2 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.5 | 4.1 | 4.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.881 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8Q29 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-08-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.5 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1122 / 0.1563 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |