3SOS
Benzothiazinone inhibitor in complex with FXIa
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Detector technology | CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.114, 59.548, 66.755 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.460 - 2.580 |
R-factor | 0.20278 |
Rwork | 0.199 |
R-free | 0.27814 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | proprietary FXIa structure |
RMSD bond length | 0.011 |
RMSD bond angle | 1.414 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 44.460 |
High resolution limit [Å] | 1.730 |
Number of reflections | 7446 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 293 | Co-crystallization by adding seeds to the crystal drops using a Hampton seed hair. crystal. solutin: 0.1 M citrate pH 4.5 - 5.25, 22 - 24 % PEG4000. cryoprotectant: 75 % mother liquor + 25 % Glycerol, temperature 293K |