| 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 | SLS BEAMLINE X06SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X06SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-07-14 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling #1 _software.classification | STARANISO |
Data scaling #2 _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.11.7 (3-OCT-2019)) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 250.749 250.749 217.920 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 54.000 | 3.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.460 | 3.460 |
| Rmerge | - | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.318 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.092 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 89203 | 4460 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.20 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.1 | 68.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.0 | 11.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.416 | 0.416 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6TD3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-11-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 54.0 - 3.460 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1938 / 0.2200 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6H0F, 4NST |