3NB5
Human carbonic anhydrase II in complex with 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-05 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9544 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.670, 41.540, 72.470 |
| Unit cell angles | 90.00, 104.89, 90.00 |
Refinement procedure
| Resolution | 24.790 - 1.800 |
| R-factor | 0.193 |
| Rwork | 0.193 |
| R-free | 0.20700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3hkn |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.400 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.800 | 1.910 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.074 | 0.234 |
| Number of reflections | 22881 | |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 3.5 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 2.6M (NH4)2SO4, 0.1M TRIS/HCl, pH 8.5 , VAPOR DIFFUSION, HANGING DROP, temperature 289K |
