2IT4
X ray structure of the complex between Carbonic Anhydrase I and the phosphonate antiviral drug foscarnet
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-09-13 |
| Detector | OXFORD SAPPHIRE CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.580, 69.510, 120.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.249 |
| Rwork | 0.246 |
| R-free | 0.31600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fw4 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.530 |
| Data reduction software | CrysalisPro (Oxford Diffraction2006) |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 36020 | |
| <I/σ(I)> | 8.3 | 2.03 |
| Completeness [%] | 97.1 | |
| Redundancy | 5.9 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 295 | 100mM Tris.HCl buffer pH 9.0, 25% (w/v) PEG 4000, LiCl4 0.4 M, 10% ethylene glycol , VAPOR DIFFUSION, HANGING DROP, temperature 22K |
