4Y8Y
Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)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 | 2006-10-27 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 79.200, 79.200, 106.000 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.790 - 2.600 |
R-factor | 0.201 |
Rwork | 0.196 |
R-free | 0.24060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ty7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.210 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.674 | |
Number of reflections | 12254 | |
<I/σ(I)> | 14.5 | 3 |
Completeness [%] | 99.9 | 100 |
Redundancy | 9.6 | 9.2 |
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 |