4TY7
Factor XIa in complex with the inhibitor (2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-01-06 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 79.100, 79.100, 106.300 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.600 - 2.090 |
R-factor | 0.1798 |
Rwork | 0.179 |
R-free | 0.20590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | FACTOR XIA DOUBLE MUTANT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data reduction software | HKL-2000 ((DENZO)) |
Data scaling software | HKL-2000 ((SCALEPACK)) |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.9.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.160 |
High resolution limit [Å] | 2.090 | 2.090 |
Rmerge | 0.086 | 0.285 |
Number of reflections | 23320 | |
<I/σ(I)> | 30.3 | 6.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 10.3 | 7.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 277 | 100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE |