| 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 | CLSI BEAMLINE 08ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-08-09 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9794 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement #1 _software.classification | PHENIX (1.13_2998) |
Refinement #2 _software.classification | PHENIX (1.13_2998) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 4 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 151.399 151.399 151.399 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97940 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 151.400 | 1.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.063 | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.066 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.018 | - |
Total number of observations _reflns_shell.number_measured_obs | - | 13565 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 64289 | 3000 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 21.80 | - |
Completeness [%] _reflns.percent_possible_obs | 98.3 | - |
Multiplicity _reflns.pdbx_redundancy | 12.3 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.502 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6ECB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-08-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 87.4 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1723 / 0.1877 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 2VSQ |