| Experiment | |
|---|---|
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | LAUE |
Source type _diffrn_source.source | SPALLATION SOURCE |
Source details _diffrn_source.type | ORNL Spallation Neutron Source BEAMLINE MANDI |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ORNL Spallation Neutron Source |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MANDI |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 2014-11-03 |
Detector _diffrn_detector.type | ORNL ANGER CAMERA |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2-4 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | LAUENORM |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 105.93 95.03 113.50 90.00 98.13 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 2.000004.00000 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 14.780 |
High resolution limit [Å] _reflns.d_resolution_high | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.181 |
| Rmeas | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.106 |
| Total number of observations | - |
Total number unique _reflns.number_obs | 36592 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.20 |
Completeness [%] _reflns.percent_possible_obs | 74.2 |
Multiplicity _reflns.pdbx_redundancy | 2.6 |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5TY5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-11-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 14.8 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2390 / 0.2520 |