3HGN
Structure of porcine pancreatic elastase complexed with a potent peptidyl inhibitor FR130180 determined by neutron crystallography
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | NUCLEAR REACTOR |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2006-09-19 |
Detector | NEUTRON IMAGING PLATE |
Wavelength(s) | 2.9 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.937, 57.464, 75.180 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.169 - 1.650 |
R-factor | 0.1973 |
Rwork | 0.196 |
R-free | 0.21610 |
Starting model (for MR) | 3hgp |
RMSD bond length | 0.026 |
RMSD bond angle | 3.066 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.170 | 1.710 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.098 | 0.328 |
Number of reflections | 24296 | |
<I/σ(I)> | 11.3 | 3.9 |
Completeness [%] | 88.9 | 77.1 |
Redundancy | 3 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.3M sodium sulphate, 0.05M D-substituted sodium acetate, pH5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.3M sodium sulphate, 0.05M D-substituted sodium acetate, pH5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |