2C8X
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 | 69.966, 71.571, 71.682 |
Unit cell angles | 90.00, 100.37, 90.00 |
Refinement procedure
Resolution | 27.120 - 2.170 |
R-factor | 0.157 |
Rwork | 0.153 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qj1 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.347 |
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] | 27.110 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.050 | 0.110 |
Number of reflections | 17227 | |
<I/σ(I)> | 13.6 | 3.5 |
Completeness [%] | 93.6 | 87.3 |
Redundancy | 2.07 | 1.75 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.3 | PH 7.30 |