| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-07-09 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.954 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | AutoSol |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 169.168 169.168 169.168 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95400 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.830 | 48.830 | 3.670 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.400 | 9.000 | 3.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.115 | 0.065 | 0.350 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.117 | 0.066 | 0.355 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 | 0.011 | 0.058 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11255 | 645 | 2310 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 31.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.4 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 35.1 | 32.2 | 36.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.991 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6N8A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-11-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.8 - 3.401 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2229 / 0.2493 |