| 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 | ILL BEAMLINE LADI III |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ILL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | LADI III |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2018-09-03 |
Detector _diffrn_detector.type | LADI III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 3.1-4.1 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XSCALE |
Data scaling #2 _software.classification | SCALA |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.16_3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 72.68 89.34 159.38 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.980003.100004.10000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.000 | 2.320 | 2.020 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 2.200 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.064 | 0.460 | 0.780 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 56577 | 2797 | 4157 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.40 | - | - |
Completeness [%] _reflns.percent_possible_obs | 98.6 | - | - |
Multiplicity _reflns.pdbx_redundancy | 3.5 | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | - | 0.630 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7BBI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-12-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.0 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2150 / 0.2396 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5c9o |