3IGP
Structure of inhibitor binding to Carbonic Anhydrase II
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-06-15 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.310, 41.270, 72.040 |
| Unit cell angles | 90.00, 104.22, 90.00 |
Refinement procedure
| Resolution | 19.950 - 1.650 |
| R-factor | 0.1608 |
| Rwork | 0.159 |
| R-free | 0.19571 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h9n |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.429 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.790 | 1.690 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.079 | 0.362 |
| Number of reflections | 26928 | |
| <I/σ(I)> | 5.9 | 2 |
| Completeness [%] | 92.5 | 88.6 |
| Redundancy | 2.2 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.2 | 291 | 2.5M ammonium sulfate, 0.3M sodium chloride, 0.1M tris-HCl, pH8.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
