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 |