| 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 | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-02-12 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.105 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.12_2829: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 100.184 51.816 77.862 90.0 128.1 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.10500 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 2.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.700 | 2.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.095 | 0.237 |
| Rmeas | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.049 | 0.129 |
Total number of observations _reflns_shell.number_measured_obs | - | 8587 |
Total number unique _reflns.number_obs | 15858 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 21.40 | - |
Completeness [%] _reflns.percent_possible_obs | 98.4 | - |
Multiplicity _reflns.pdbx_redundancy | 4.6 | - |
CC(1/2) _reflns.pdbx_CC_half | 0.961 | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6DME |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.5 - 2.702 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1993 / 0.2426 |