4X6K
Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with Siastatin B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-09-25 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | H 3 |
| Unit cell lengths | 99.109, 99.109, 131.708 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 71.910 - 1.940 |
| R-factor | 0.1793 |
| Rwork | 0.177 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2sli |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.898 |
| Data reduction software | HKL-2000 |
| 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] | 50.000 | 50.000 | 1.970 |
| High resolution limit [Å] | 1.940 | 5.260 | 1.940 |
| Rmerge | 0.066 | 0.032 | 0.458 |
| Total number of observations | 108083 | ||
| Number of reflections | 34757 | ||
| <I/σ(I)> | 14.5 | ||
| Completeness [%] | 98.3 | 95.9 | 97.7 |
| Redundancy | 3.1 | 3.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | microseeding into 1.2 M NaH2PO4, 0.8 M K2HPO4, 0.1 M CAPS pH 10.5 |
