2NN1
Structure of inhibitor binding to Carbonic Anhydrase I
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) | 1.4 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.421, 71.818, 121.965 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.630 - 1.650 |
| Rwork | 0.199 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2foy |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.400 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.630 | 1.710 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.099 | 0.451 |
| Number of reflections | 65427 | |
| <I/σ(I)> | 7.6 | 2.1 |
| Completeness [%] | 97.5 | 98.2 |
| Redundancy | 6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 277 | PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K |
