| 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 | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
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 | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-07-15 |
Detector _diffrn_detector.type | DECTRIS EIGER R 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.089 61.451 91.882 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 2.000004.000001.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 14.570 | 2.220 | 2.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.150 | 2.150 | 2.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.220 | 0.270 | 0.660 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.100 | 0.140 | 0.290 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 12772 | 1181 | 1147 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.20 | 3.30 | 4.00 |
Completeness [%] _reflns.percent_possible_obs | 94.6 | - | - |
Multiplicity _reflns.pdbx_redundancy | 4.7 | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.940 | 0.270 | 0.800 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9G98 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-07-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.4 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1279 / 0.1745 |
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 |