| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-05-20 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.77 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.31) |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| 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} | 48.111 62.126 80.929 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.77000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 62.150 | 62.150 | 1.870 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.820 | 8.150 | 1.820 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.162 | 0.118 | 0.638 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.164 | 0.119 | 0.682 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.022 | 0.016 | 0.227 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 968126 | 16275 | 2878 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 19553 | 308 | 333 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 20.10 | 30.20 | 2.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 87.4 | 99.9 | 21.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 49.5 | 52.8 | 8.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.995 | 0.722 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6TAD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-10-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.3 - 1.822 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1721 / 0.2101 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |