2F25
Crystal Structure of the Human Sialidase Neu2 E111Q Mutant in Complex with DANA Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-18B |
Synchrotron site | Photon Factory |
Beamline | BL-18B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-01-22 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 1.00000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 157.370, 73.640, 78.950 |
Unit cell angles | 90.00, 90.31, 90.00 |
Refinement procedure
Resolution | 79.060 - 1.950 |
Rwork | 0.192 |
R-free | 0.22200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1snt |
RMSD bond length | 1.405 |
RMSD bond angle | 0.007 |
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 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.076 | 0.343 |
Number of reflections | 63661 | |
<I/σ(I)> | 9.5 | 4.4 |
Completeness [%] | 91.7 | 100 |
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 |