| 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 | 2020-08-18 |
Detector _diffrn_detector.type | LADI III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.8-3.8 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | SCALA |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.16_3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 52.900 73.870 55.003 90.00 94.58 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.541802.800003.80000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 33.000 | 2.080 | 1.890 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.850 | 1.900 | 1.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.097 | - | - |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 10.900 | - | 17.000 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 34855 | 4860 | 1586 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.30 | - | - |
Completeness [%] _reflns.percent_possible_obs | 96.6 | - | - |
Multiplicity _reflns.pdbx_redundancy | 7.0 | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | - | 0.850 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7PRG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-09-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.9 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1914 / 0.2461 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1GZT |