4NA8
Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic 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 | 2003-09-03 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54180 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 79.050, 79.050, 106.910 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.230 - 2.300 |
| R-factor | 0.2305 |
| Rwork | 0.230 |
| R-free | 0.27080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | FACTOR XIA DOUBLE MUTANT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.160 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 106.900 | 2.430 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.114 | 0.349 |
| Number of reflections | 17292 | |
| <I/σ(I)> | 21.2 | 7 |
| Completeness [%] | 97.8 | 98.4 |
| Redundancy | 10.5 | 10.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 277 | 100 mM sodium acetate, pH 4.6, 26% (w/v) MEPEG2000, 200 mM ammonium sulfate, vapor diffusion, hanging drop, temperature 277K |
