2WEH
Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Temperature [K] | 100 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.432, 41.223, 72.038 |
Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
Resolution | 20.310 - 2.090 |
R-factor | 0.169 |
Rwork | 0.165 |
R-free | 0.24100 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.027 |
RMSD bond angle | 2.140 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 30.000 |
High resolution limit [Å] | 2.100 |
Rmerge | 0.180 |
Number of reflections | 14449 |
Completeness [%] | 99.8 |
Redundancy | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |