| 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 | JRR-3M BEAMLINE 1G-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | JRR-3M |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 1G-B |
Temperature [K] _diffrn.ambient_temp | 298.0 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2005-08-22 |
Detector _diffrn_detector.type | MACSCIENCE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.6 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | CNS |
Refinement _software.classification | CNS |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 30.380 38.558 53.398 90.00 105.78 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 2.60000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 80.000 | 1.450 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.400 | 1.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.086 | 0.210 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 15039 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.40 | 3.07 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 64.0 | 19.5 |
Multiplicity _reflns.pdbx_redundancy | 2.1 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3A1R |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-04-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.8 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1950 / 0.2380 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 1KF4 |