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 |