4X49
Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with oseltamivir carboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-10 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | H 3 |
| Unit cell lengths | 101.097, 101.097, 131.537 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 72.880 - 2.010 |
| R-factor | 0.1871 |
| Rwork | 0.184 |
| R-free | 0.24520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2sli |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.802 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.6) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.000 | 100.000 | 2.040 |
| High resolution limit [Å] | 2.010 | 5.460 | 2.010 |
| Rmerge | 0.068 | 0.038 | 0.499 |
| Total number of observations | 88942 | ||
| Number of reflections | 32612 | ||
| <I/σ(I)> | 14.2 | ||
| Completeness [%] | 98.3 | 97.6 | 97.2 |
| Redundancy | 2.7 | 3.2 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | micro seeding into 12.5% PEG 3350, 200 mM calcium chloride |
