| Experiment | |
|---|---|
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 | OTHER |
Temperature [K] _diffrn.ambient_temp | 293 |
Collection date _diffrn_detector.pdbx_collection_date | 2008-10-15 |
Detector _diffrn_detector.type | He3-filled neutron detector |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.6-0.7 |
| Software | |
Data collection _software.classification | PCS |
Data reduction _software.classification | d*TREK |
Data scaling _software.classification | SCALA |
Phasing _software.classification | nCNS |
Refinement _software.classification | nCNS |
| 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} | 42.60 41.56 72.82 90.00 104.56 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.600000.70000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.000 | 2.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.000 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.271 | 0.384 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 14136 | 1760 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 3.80 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 84.6 | 72.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 2.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3KKX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-11-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2750 / 0.2860 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 2ILI |