4NA7
Factor XIA in complex with the inhibitor 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-05-18 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 44.249, 104.960, 143.998 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.690 - 2.800 |
| R-factor | 0.2407 |
| Rwork | 0.237 |
| R-free | 0.26940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | FACTOR XIA DOUBLE MUTANT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data reduction software | HKL-2000 ((DENZO)) |
| Data scaling software | HKL-2000 ((SCALEPACK)) |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.186 | 0.721 |
| Number of reflections | 8645 | |
| <I/σ(I)> | 11.7 | 3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.1 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 277 | 100 mM Sodium Acetate, pH 4.5, 25%(W/V) PEG 8000, 100 mM ammonium sulfate, vapor diffusion, hanging drop, temperature 277K |
