4FPJ
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-Methoxybenzyl)ammonio]ethanesulfonate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-15 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.345, 82.577, 116.386 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.606 - 1.981 |
| R-factor | 0.2001 |
| Rwork | 0.198 |
| R-free | 0.23950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.104 |
| 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 | 2.010 |
| High resolution limit [Å] | 1.980 | 5.360 | 1.980 |
| Rmerge | 0.096 | 0.063 | 0.284 |
| Number of reflections | 51314 | ||
| <I/σ(I)> | 18.5 | ||
| Completeness [%] | 98.9 | 95.7 | 99.3 |
| Redundancy | 4.2 | 4.4 | 3.5 |
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 |
