2F27
Crystal Structure of the Human Sialidase Neu2 E111Q-Q112E Double 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 | 2003-10-20 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 158.040, 74.400, 77.390 |
Unit cell angles | 90.00, 93.39, 90.00 |
Refinement procedure
Resolution | 79.060 - 2.150 |
Rwork | 0.186 |
R-free | 0.22400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1snt |
RMSD bond length | 0.006 |
RMSD bond angle | 1.379 |
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 | 2.230 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.108 | 0.375 |
Number of reflections | 48518 | |
<I/σ(I)> | 7.1 | 2.9 |
Completeness [%] | 99.2 | 99.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 289 | 2-deoxy-2,3-dehydro-N-acetyl neuraminic acid, 2-methyl-2,4-pentanediol, guanidine hydrochloride, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K |