3EFT
Crystal structure of the complex between Carbonic Anhydrase II and a spin-labeled sulfonamide incorporating TEMPO moiety
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-01 |
| Detector | OXFORD SAPPHIRE CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.130, 41.500, 72.310 |
| Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
| Resolution | 11.810 - 1.850 |
| R-factor | 0.19469 |
| Rwork | 0.192 |
| R-free | 0.24030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.289 |
| Data reduction software | CrysalisPro (Oxford Diffraction2006) |
| Data scaling software | CrysalisPro (Oxford Diffraction2006) |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 20.000 |
| High resolution limit [Å] | 1.840 |
| Number of reflections | 20988 |
| <I/σ(I)> | 13.1 |
| Completeness [%] | 89.4 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 50mM Tris.HCl pH 7.7-7.8, 2mM sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
