| 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 | AichiSR BEAMLINE BL2S1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | AichiSR |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL2S1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-18 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97915 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | xia2 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| 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} | 67.026 96.851 99.148 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97915 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.960 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.922 | 5.240 | 1.930 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.161 | 0.092 | 2.092 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.167 | 0.096 | 2.274 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.046 | 0.028 | 0.850 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 49731 | 2728 | 1629 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.2 | 99.3 | 65.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.2 | 12.2 | 5.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.994 | 0.301 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6IQT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-11-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.6 - 1.922 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1841 / 0.2108 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |