4LOY
Crystal Structure Analysis of thrombin in complex with compound D57, 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2- oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1- yl)-3-oxopropyl]amide (SAR107375)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-05-30 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.522, 71.196, 73.140 |
| Unit cell angles | 90.00, 100.91, 90.00 |
Refinement procedure
| Resolution | 19.580 - 1.770 |
| R-factor | 0.1782 |
| Rwork | 0.177 |
| R-free | 0.20780 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
| High resolution limit [Å] | 1.770 | 3.810 | 1.770 |
| Rmerge | 0.024 | 0.020 | 0.086 |
| Number of reflections | 23272 | ||
| <I/σ(I)> | 32.9 | ||
| Completeness [%] | 66.8 | 80.1 | 18.2 |
| Redundancy | 1.7 | 2 | 1.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 278 | 0.1 M SODIUM PHASPHATE PH=7.3, 20% PEG8000, 5MG/ML THROMBIN, 0.2 M NACL, 1 mM INHIBNITOR, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 278K |
