| 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 23-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-06-22 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.033 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | Aimless (0.5.27) |
Phasing _software.classification | CRANK2 |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0238) |
| 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} | 49.729 56.580 173.879 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.740 | 37.740 | 1.940 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 9.110 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.063 | 0.027 | 1.029 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.073 | 0.032 | 1.184 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.036 | 0.015 | 0.575 |
Total number of observations _reflns.pdbx_number_measured_all | 159936 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 39302 | 436 | 2495 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 98.9 | 99.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 3.7 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.793 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6N67 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-11-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.7 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1695 / 0.2144 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |