| 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 | 298 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2017-02-15 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 3.35-4.35 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | LAUEGEN |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.12_2829: ???) |
| 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} | 37.39 58.62 64.02 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.980813.350004.35000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.000 | 1.900 | 1.060 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.030 | 1.800 | 1.030 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.044 | 0.194 | 2.357 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.012 | 0.091 | 0.933 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 70173 | 1177 | 5138 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 35.50 | - | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 67.1 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.0 | 3.4 | 9.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.917 | 0.355 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6F2Q |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-11-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.1 - 1.757 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1715 / 0.2107 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 6EYM |