4KV0
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-tosylureido)pyridine-2-sulfonamide inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-05-06 |
Detector | Onyx Oxford Diffraction |
Wavelength(s) | 1.542 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.249, 41.283, 72.055 |
Unit cell angles | 90.00, 104.28, 90.00 |
Refinement procedure
Resolution | 29.090 - 1.550 |
R-factor | 0.1592 |
Rwork | 0.158 |
R-free | 0.17870 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3p58 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.269 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.071 | 1.640 | |
High resolution limit [Å] | 1.550 | 4.600 | 1.550 |
Rmerge | 0.039 | 0.019 | 0.333 |
Number of reflections | 32398 | 1394 | 4465 |
<I/σ(I)> | 15.65 | 56.73 | 2.21 |
Completeness [%] | 91.9 | 98.2 | 79.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM, pH 8.0, vapor diffusion, temperature 296K |