2JEW
Crystal structure of ((2S)-5-amino-2-((1-n-propyl-1H-imidazol-4-yl) methyl)pentanoic acid) UK396,082 a TAFIa inhibitor, Bound to Activated Porcine Pancreatic carboxypeptidaseB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-04-28 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 84.090, 84.090, 92.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.000 - 1.400 |
| R-factor | 0.19 |
| Rwork | 0.190 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1nsa |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (4.0.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.000 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.090 | 0.160 |
| Number of reflections | 66699 | |
| <I/σ(I)> | 21 | 5.6 |
| Completeness [%] | 99.8 | 98.5 |
| Redundancy | 3.7 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | 100 MM NAKPO4 PH6.8 AND 200 MM ZINC ACETATE, 10% PEG 8000, pH 7.4 |
