2F29
Crystal Structure of the Human Sialidase Neu2 Q116E Mutant in Complex with DANA Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-11-22 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9744 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 157.290, 73.980, 77.180 |
| Unit cell angles | 90.00, 93.14, 90.00 |
Refinement procedure
| Resolution | 79.060 - 2.921 |
| Rwork | 0.188 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1snt |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.445 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.060 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.109 | 0.325 |
| Number of reflections | 19087 | |
| <I/σ(I)> | 6.1 | 3.2 |
| Completeness [%] | 96.4 | 98.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 289 | 2-methyl-2,4-pentanediol, guanidine hydrochloride, 2-deoxy-2,3-dehydro-N-acetylneuraminic acid, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
