3KQD
Factor xa in complex with the inhibitor 1-(3-(5-oxo-4,5- dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'-(pyrrolidin-1- ylmethyl)biphenyl-4-yl)-3-(trifluoromethyl)-5,6-dihydro- 1h-pyrazolo[3,4-c]pyridin-7(4h)-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-03 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0809 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.700, 72.100, 76.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.400 - 2.750 |
| R-factor | 0.195 |
| Rwork | 0.187 |
| R-free | 0.25400 |
| Structure solution method | MR |
| Starting model (for MR) | 3ffg FACTOR XA |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | HKL-2000 ((DENZO)) |
| Data scaling software | HKL-2000 ((SCALEPACK)) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.9.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.850 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.240 | 0.591 |
| Number of reflections | 8687 | |
| <I/σ(I)> | 9 | 3.5 |
| Completeness [%] | 98.7 | 99.4 |
| Redundancy | 7 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 200 mM NaOAc (pH 5.5), 18% PEG 6000, pH 5.500000, vapor diffusion, hanging drop, temperature 277K, VAPOR DIFFUSION, HANGING DROP |
