4X6O
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-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 | 2006-08-24 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 78.700, 78.700, 106.300 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 26.330 - 2.100 |
R-factor | 0.186 |
Rwork | 0.185 |
R-free | 0.22770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | FACTOR XIA DOUBLE MUTANT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.9.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.146 | 0.477 |
Number of reflections | 22771 | |
<I/σ(I)> | 18 | 3.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 10.2 | 7.6 |
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 |