2FES
Orally active thrombin inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | AREA DETECTOR |
Collection date | 1996-09-27 |
Detector | SIEMENS HI-STAR |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 71.240, 72.390, 73.060 |
Unit cell angles | 90.00, 101.01, 90.00 |
Refinement procedure
Resolution | 45.000 - 2.420 |
R-factor | 0.17 |
Rwork | 0.170 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1o0d |
RMSD bond length | 0.005 |
RMSD bond angle | 1.300 |
Data reduction software | X-GEN |
Data scaling software | SAINT |
Phasing software | CNX |
Refinement software | CNX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.000 | 2.570 |
High resolution limit [Å] | 2.420 | 2.420 |
Rmerge | 0.065 | 0.140 |
Number of reflections | 13264 | |
<I/σ(I)> | 18.6 | 6.7 |
Completeness [%] | 93.2 | 59.1 |
Redundancy | 4.15 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | PEG 8000, Na-acetet, Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |