5N0E
Crystal structure of human carbonic anhydrase II in complex with (S)-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 | 2016-07-12 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.310, 41.400, 71.960 |
| Unit cell angles | 90.00, 104.38, 90.00 |
Refinement procedure
| Resolution | 24.600 - 1.750 |
| R-factor | 0.166 |
| Rwork | 0.166 |
| R-free | 0.19800 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.700 |
| 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] | 24.600 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.090 | 0.360 |
| Number of reflections | 23683 | |
| <I/σ(I)> | 13.1 | 4 |
| Completeness [%] | 96.7 | 86.8 |
| Redundancy | 4.3 |
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. |
