2NNV
Structure of inhibitor binding to Carbonic Anhydrase II
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-11-10 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.365, 41.213, 72.145 |
Unit cell angles | 90.00, 104.83, 90.00 |
Refinement procedure
Resolution | 80.000 - 1.100 |
R-factor | 0.132 |
R-free | 0.16400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2cba |
RMSD bond length | 0.015 |
RMSD bond angle | 0.031 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.000 | 1.140 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmerge | 0.072 | 0.348 |
Number of reflections | 90979 | |
<I/σ(I)> | 12.8 | 2.2 |
Completeness [%] | 92.7 | 87.2 |
Redundancy | 2.4 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.7 | 277 | (NH4)2SO4, Tris, pH 7.7, vapor diffusion, temperature 277K |
1 | VAPOR DIFFUSION | 7.7 | 277 | (NH4)2SO4, Tris, pH 7.7, vapor diffusion, temperature 277K |