3KQE
Factor xa in complex with the inhibitor 3-methyl-1-(3-(5- oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'- (pyrrolidin-1-ylmethyl)biphenyl-4-yl)-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 | 56.700, 72.200, 77.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.100 - 2.350 |
| R-factor | 0.189 |
| Rwork | 0.186 |
| R-free | 0.23000 |
| 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 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.213 | 0.629 |
| Number of reflections | 13775 | |
| <I/σ(I)> | 10.4 | 3.1 |
| Completeness [%] | 99.5 | 99 |
| Redundancy | 7.2 | 7.4 |
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 |
