4X4A
Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with 2,7-Anhydro-Neu5Ac
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-27 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | H 3 |
| Unit cell lengths | 99.257, 99.257, 130.599 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.000 - 1.710 |
| R-factor | 0.1454 |
| Rwork | 0.143 |
| R-free | 0.18840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.891 |
| 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 | 1.740 |
| High resolution limit [Å] | 1.710 | 4.640 | 1.710 |
| Rmerge | 0.049 | 0.033 | 0.421 |
| Total number of observations | 201356 | ||
| Number of reflections | 48126 | ||
| <I/σ(I)> | 20 | ||
| Completeness [%] | 92.9 | 98.4 | 53 |
| Redundancy | 4.2 | 4.7 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | micro seeding into 0.8 M NaH2PO4, 1.2M K2HPO4, sodium acetate 0.1M pH 4.5 |
