| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | NUCLEAR REACTOR |
Source details _diffrn_source.type | ORNL Spallation Neutron Source BEAMLINE MANDI |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ORNL Spallation Neutron Source |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MANDI |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 2016-08-19 |
Detector _diffrn_detector.type | ORNL ANGER CAMERA |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.0-4.0 |
| Software | |
Refinement _software.classification | nCNS (1.0.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.8 42.1 72.7 90.0 104.6 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.540002.000004.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.000 | 1.860 | 1.660 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.630 | 1.800 | 1.630 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.079 | 0.324 | 0.333 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 30115 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.60 | 4.00 | 5.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.3 | 78.8 | 83.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 2.2 | 5.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6BC9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-10-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 13.8 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1780 / 0.1960 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5C8I |