1NO9
Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS |
| Temperature [K] | 298 |
| Detector technology | AREA DETECTOR |
| Collection date | 2002-01-15 |
| Detector | ENRAF-NONIUS |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 71.413, 72.192, 72.705 |
| Unit cell angles | 90.00, 100.57, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| Rwork | 0.183 |
| R-free | 0.20400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1hah |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.530 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.052 * | 0.247 * |
| Total number of observations | 125775 * | |
| Number of reflections | 28435 | |
| <I/σ(I)> | 16.3 | 3.4 |
| Completeness [%] | 98.5 | 96.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | PEG 4000, Sodium Chloride, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
