3KQC
Factor xa in complex with the inhibitor 6-(2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-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 | 56.500, 72.100, 77.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.390 - 2.200 |
| R-factor | 0.186 |
| Rwork | 0.183 |
| R-free | 0.22400 |
| Structure solution method | MR |
| Starting model (for MR) | 3ffg FACTOR XA |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| 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 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.106 | 0.584 |
| Number of reflections | 16770 | |
| <I/σ(I)> | 23.3 | 4.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.7 | 6.8 |
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 |
