3NJ9
Crystal structure of carbonic anhydrase II in complex with a Nir inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-02-02 |
Detector | OXFORD SAPPHIRE CCD |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.070, 41.540, 72.390 |
Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
Resolution | 10.550 - 2.000 |
R-factor | 0.20236 |
Rwork | 0.200 |
R-free | 0.25725 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.516 |
Data reduction software | CrysalisPro (Oxford Diffraction2006) |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 10.550 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Total number of observations | 95492 | |
Number of reflections | 31515 | |
<I/σ(I)> | 12.9 | 2.1 |
Completeness [%] | 94.5 | 71.1 |
Redundancy | 3 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 277 | 100mM Tris.HCl pH 7.7-7.8, 2mM sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |