5QQO
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-10 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 78.860, 78.860, 106.010 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 68.300 - 2.000 |
| R-factor | 0.162 |
| Rwork | 0.162 |
| R-free | 0.18400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ty7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 106.010 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 26197 | |
| <I/σ(I)> | 21.1 | 5 |
| Completeness [%] | 99.2 | 94.7 |
| Redundancy | 9.7 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate |
