| Experiment | |
|---|---|
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | LAUE |
Source type _diffrn_source.source | SPALLATION SOURCE |
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 | 100 |
Detector technology _diffrn_detector.detector | DIFFRACTOMETER |
Collection date _diffrn_detector.pdbx_collection_date | 2021-07-19 |
Detector _diffrn_detector.type | ORNL ANGER CAMERA |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2-4 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 79.40 79.40 238.43 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 2.000004.00000 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 14.550 |
High resolution limit [Å] _reflns.d_resolution_high | 2.500 |
| Rmerge | - |
| Rmeas | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.106 |
| Total number of observations | - |
Total number unique _reflns.number_obs | 14940 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.60 |
Completeness [%] _reflns.percent_possible_obs | 91.3 |
Multiplicity _reflns.pdbx_redundancy | 8.3 |
CC(1/2) _reflns.pdbx_CC_half | 0.766 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9BW2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-05-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 14.6 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2933 / 0.3304 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |