5QTX
FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-11-16 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 78.850, 78.850, 105.880 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 22.980 - 2.070 |
R-factor | 0.1546 |
Rwork | 0.154 |
R-free | 0.17770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ty7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.020 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 105.880 | 2.180 |
High resolution limit [Å] | 2.070 | 2.070 |
Number of reflections | 22946 | |
<I/σ(I)> | 30.7 | 13.9 |
Completeness [%] | 97.1 | 88.8 |
Redundancy | 10.6 | 8.7 |
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 |