| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | LAUE |
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 | 298 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-08-01 |
Detector _diffrn_detector.type | ORNL ANGER CAMERA |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.0-4.0 |
| Software | |
Data reduction _software.classification | Mantid |
Data scaling _software.classification | LaueView |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.13_2998) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 60.80 60.80 97.07 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.541802.000004.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 2.180 | 1.956 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 2.100 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.068 | 0.457 | 0.257 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.158 | 0.309 | - |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.166 | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11921 | 1164 | 1201 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.90 | 2.00 | 2.62 |
Completeness [%] _reflns.percent_possible_obs | 95.4 | - | - |
Multiplicity _reflns.pdbx_redundancy | 2.0 | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.989 | 0.138 | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6U0E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-08-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 14.5 - 1.889 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2166 / 0.2540 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5vnq |