2C90
thrombin inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | RIGAKU CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.299, 71.538, 72.354 |
Unit cell angles | 90.00, 100.41, 90.00 |
Refinement procedure
Resolution | 29.100 - 2.250 |
R-factor | 0.225 |
Rwork | 0.220 |
R-free | 0.30600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qj1 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.395 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | IN-HOUSE (SOFTWARE) |
Refinement software | REFMAC (5.2.0019C) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.100 | 2.330 |
High resolution limit [Å] | 2.300 | 2.250 |
Rmerge | 0.140 | 0.380 |
Number of reflections | 15571 | |
<I/σ(I)> | 4.2 | 1.8 |
Completeness [%] | 97.3 | 96.3 |
Redundancy | 1.96 | 1.85 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.3 | PH 7.30 |