| 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 | 2018-04-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.033 |
| Software | |
Data reduction _software.classification | HKL-2000 (denzo) |
Data scaling _software.classification | HKL-2000 (scalepack) |
Phasing _software.classification | PHASER (with PHENIX) |
Refinement _software.classification | PHENIX (1.14_3260: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 73.166 73.166 82.361 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03300 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.570 | 1.510 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.470 | 1.470 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.128 | 4.433 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.142 | 4.939 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.062 | 2.158 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 43110 | 3067 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.90 | 0.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 97.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.9 | 9.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6DTN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 1.475 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1681 / 0.1893 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5E1M |