4X47
Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with Neu5Ac2en
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-14 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | H 3 |
| Unit cell lengths | 101.305, 101.305, 131.939 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.000 - 2.000 |
| R-factor | 0.2174 |
| Rwork | 0.215 |
| R-free | 0.27280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2sli |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.787 |
| 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] | 45.000 | 45.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
| Rmerge | 0.064 | 0.031 | 0.490 |
| Total number of observations | 97905 | ||
| Number of reflections | 33968 | ||
| <I/σ(I)> | 15.3 | ||
| Completeness [%] | 99.5 | 98.1 | 99.7 |
| Redundancy | 2.9 | 3.1 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | microseeding into 0.8 M NaH2PO4, 1.2M K2HPO4, sodium acetate 0.1M pH 4.5 |
