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 |