| Experiment | |
|---|---|
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | NUCLEAR REACTOR |
Source details _diffrn_source.type | FRM II BEAMLINE BIODIFF |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | FRM II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BIODIFF |
Temperature [K] _diffrn.ambient_temp | 295 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2016-07-22 |
Detector _diffrn_detector.type | MAATEL BIODIFF |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.667 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (dev_2429) |
| 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} | 54.902 58.453 67.476 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 2.66700 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 1.450 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.430 | 1.430 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.098 | 0.387 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 38342 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.25 | 1.86 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.8 | 82.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.5 | 1.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5MNY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-12-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.1 - 1.430 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1639 / 0.1934 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4I8H |