2NNS
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) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.264, 41.338, 71.975 |
| Unit cell angles | 90.00, 104.50, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.030 |
| R-factor | 0.129 |
| R-free | 0.16400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cba |
| RMSD bond length | 0.014 |
| RMSD bond angle | 0.032 |
| 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] | 50.000 | 1.070 |
| High resolution limit [Å] | 1.030 | 1.030 |
| Rmerge | 0.061 | 0.283 |
| Number of reflections | 105952 | |
| <I/σ(I)> | 9.4 | 2 |
| Completeness [%] | 89.7 | 56.9 |
| Redundancy | 3 | 1.3 |
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 |
