5FDC
Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-10 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.124, 41.427, 71.996 |
Unit cell angles | 90.00, 104.34, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.750 |
Rwork | 0.170 |
R-free | 0.20400 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ca2 |
Data reduction software | d*TREK |
Data scaling software | HKL-2000 |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.810 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.068 | 0.258 |
Number of reflections | 23860 | |
<I/σ(I)> | 15.26 | |
Completeness [%] | 97.3 | 88 |
Redundancy | 3.7 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.5 M ammonium sulphate, 0.3 M sodium chloride, 0.1 M Tris-HCl, pH 8.4 and 5 mM 4-(hydroxymercurybenzoate) |