| 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 | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2017-11-20 |
Detector _diffrn_detector.type | LADI III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.8-4.0 |
| Software | |
Data reduction #1 _software.classification | HKL-3000 |
Data reduction #2 _software.classification | LAUEGEN |
Data scaling #1 _software.classification | HKL-3000 |
Data scaling #2 _software.classification | LSCALE |
Phasing #1 _software.classification | PHASER |
Phasing #2 _software.classification | CNS |
Refinement _software.classification | nCNS (1.0.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 41.884 41.884 24.307 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.540002.800004.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.000 | 2.000 | 1.710 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 | 1.900 | 1.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.056 | 0.226 | 0.149 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 2866 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 16.60 | 5.30 | 16.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 66.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.4 | 3.4 | 10.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6D54 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-04-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 21.3 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2340 / 0.2600 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4FP6 |