3NI5
Carbonic anhydrase inhibitor: C1 family
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-05-03 |
| Detector | OXFORD SAPPHIRE CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.790, 42.110, 72.020 |
| Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
| Resolution | 10.320 - 2.100 |
| R-factor | 0.23135 |
| Rwork | 0.229 |
| R-free | 0.27182 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.762 |
| Data reduction software | CrysalisPro (Oxford Diffraction2006) |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 13657 | |
| <I/σ(I)> | 18.9 | 4 |
| Redundancy | 2.7 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 277 | 100mM Tris.HCl pH 7.7-7.8, 2mM sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
