| 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-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-11-26 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0332 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | HKL-2000 |
Refinement _software.classification | REFMAC (5.8.0155) |
| 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} | 50.024 87.231 123.283 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03320 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.844 | 5.020 | 1.844 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.072 | 0.047 | 0.422 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.083 | 0.054 | 0.509 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.042 | 0.025 | 0.278 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 45246 | 2506 | 2103 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.7 | 97.3 | 91.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.8 | 2.8 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.993 | 0.778 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6COE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-03-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 1.844 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1540 / 0.1988 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | pdbid 3DQZ |