3K3A
Crystal Structure of B/Perth Neuraminidase D197E mutant in complex with Oseltamivir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-29 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 111.802, 123.836, 123.967 |
| Unit cell angles | 90.04, 90.17, 90.10 |
Refinement procedure
| Resolution | 49.690 - 2.590 |
| R-factor | 0.20796 |
| Rwork | 0.207 |
| R-free | 0.22859 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k38 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.610 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.370 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.142 | 0.688 |
| Number of reflections | 289650 | |
| <I/σ(I)> | 7 | 1 |
| Completeness [%] | 91.8 | 63.7 |
| Redundancy | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 281.15 | 12-17% w/v PEG 3350, 0.2-0.3M Na2 SO4, 5mM YCl3, VAPOR DIFFUSION, HANGING DROP, temperature 281.15K, PH7 |
