4FOV
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 3-Cyclohexyl-1-propylsulfonic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-01-20 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.269, 82.544, 116.803 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.433 - 2.290 |
| R-factor | 0.1824 |
| Rwork | 0.180 |
| R-free | 0.23360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.065 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.330 |
| High resolution limit [Å] | 2.290 | 6.200 | 2.290 |
| Rmerge | 0.080 | 0.043 | 0.239 |
| Number of reflections | 33189 | ||
| <I/σ(I)> | 14.5 | ||
| Completeness [%] | 97.9 | 89.3 | 99.4 |
| Redundancy | 4.8 | 4.9 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE, pH 8.0, vapor diffusion, sitting drop, temperature 298K |
