| Experiment | |
|---|---|
Method _exptl.method | NEUTRON DIFFRACTION |
Source type _diffrn_source.source | NUCLEAR REACTOR |
Source details _diffrn_source.type | ILL |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ILL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | D19 |
Temperature [K] _diffrn.ambient_temp | 295 |
Detector technology _diffrn_detector.detector | 5ATM 3HE, CURVED 120X30 DEGREES |
Collection date _diffrn_detector.pdbx_collection_date | 2014-12-01 |
Detector _diffrn_detector.type | INSTITUT LAUE LANGEVIN DETECTOR GROUP |
| Software | |
Data reduction _software.classification | RETREAT |
Data scaling _software.classification | RETREAT |
Phasing #1 _software.classification | SHELXCD |
Phasing #2 _software.classification | SHELXE |
Refinement _software.classification | PHENIX |
| 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} | 34.44 34.14 43.78 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.17000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 34.440 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.750 | 1.750 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.140 | 0.457 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 5560 | - |
<I/σ(I)> _reflns_shell.meanI_over_sigI_obs | - | 5.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.4 | 10.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5AI2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-02-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.1 - 1.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2331 / 0.2864 |
Structure solution method _refine.pdbx_method_to_determine_struct | EXPERIMENTAL ANOMALOUS NEUTRON PHASING |
Starting model _refine.pdbx_starting_model | NONE |