5N0D
Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-07-11 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.300, 41.330, 71.810 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 25.300 - 1.700 |
R-factor | 0.173 |
Rwork | 0.173 |
R-free | 0.20900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.400 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.300 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.063 | 0.435 |
Number of reflections | 26226 | |
<I/σ(I)> | 17.8 | 2.7 |
Completeness [%] | 97.9 | 91.7 |
Redundancy | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.3 M sodium citrate, 0.1 M Tris-HCl, pH 8.5. |