5QTU
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-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 | 2011-09-08 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 79.390, 79.390, 105.660 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 68.750 - 2.530 |
R-factor | 0.177 |
Rwork | 0.176 |
R-free | 0.23600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ty7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.130 |
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] | 105.660 | 2.670 |
High resolution limit [Å] | 2.530 | 2.530 |
Number of reflections | 11923 | |
<I/σ(I)> | 23.5 | 7.5 |
Completeness [%] | 89.7 | 80.9 |
Redundancy | 10.4 | 10.5 |
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 |