| 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 | APS BEAMLINE 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-06-17 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97931 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Phasing _software.classification | SHELXCD (3.3.22) |
Refinement _software.classification | SHELXL (2016/4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 82.869 82.869 125.218 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97931 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.410 | 29.410 | 1.100 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.040 | 3.300 | 1.040 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.050 | 0.027 | 0.315 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 150741 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 15.80 | 22.40 | 2.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 98.4 | 96.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.2 | 5.5 | 3.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5TNV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.4 - 1.040 Å |
R _refine.ls_R_factor_obs | 0.1160 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.1370 |
Structure solution method _refine.pdbx_method_to_determine_struct | SIRAS |