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 |