| Experiment | |
|---|---|
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 | ILL BEAMLINE D19 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ILL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | D19 |
Temperature [K] _diffrn.ambient_temp | 298 |
Detector technology _diffrn_detector.detector | POSITION SENSITIVE DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 2020-02-12 |
Detector _diffrn_detector.type | 5ATM 3HE, CURVED 120X30 DEGREES |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.455 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 27.12 31.63 34.15 89.16 72.05 67.74 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.45500 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 9.960 | 0.940 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.910 | 0.910 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.076 | 1.120 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.089 | 1.451 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.045 | 0.908 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 67975 | 6381 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.50 | 0.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.5 | 89.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.3 | 1.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.148 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8RLI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-01-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 0.910 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1981 / 0.2472 |
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 |