| 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 | SPALLATION SOURCE |
Source details _diffrn_source.type | ORNL High Flux Isotope Reactor BEAMLINE CG4D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ORNL High Flux Isotope Reactor |
Beamline _diffrn_source.pdbx_synchrotron_beamline | CG4D |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 2021-08-30 |
Detector _diffrn_detector.type | ORNL ANGER CAMERA |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 3.3-4.5 |
| Software | |
Phasing _software.classification | PHASER (2.8.3) |
Model building _software.classification | Coot (0.9.5) |
Refinement _software.classification | PHENIX (1.20_4459) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 132.808 36.653 38.233 90.00 98.09 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.540003.300004.50000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 65.740 | 2.400 | 2.020 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.950 | 2.300 | 1.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.070 | 0.281 | 0.236 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.036 | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 12576 | 684 | 1072 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.20 | 3.20 | 6.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.9 | 57.3 | 79.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.6 | 4.4 | 5.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.992 | 0.610 | 0.954 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7TX5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-02-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.9 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1873 / 0.2592 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7KQO |