5Q0H
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]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 | 2010-07-07 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 78.690, 78.690, 105.990 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.830 - 2.500 |
R-factor | 0.171 |
Rwork | 0.168 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ty7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 105.990 | 2.580 |
High resolution limit [Å] | 2.450 | 2.450 |
Number of reflections | 14243 | |
<I/σ(I)> | 17.1 | 5.8 |
Completeness [%] | 99.1 | 98.2 |
Redundancy | 10.6 | 10.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 100 mM sodium acetate, pH 4.6, 25% (w/v) MePEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% (w/v) MePEG2000, 200 MM ammonium sulfate |