4FPG
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-Hydroxybenzyl)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 | 2011-04-04 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.366, 82.514, 115.953 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.101 - 2.576 |
R-factor | 0.2129 |
Rwork | 0.209 |
R-free | 0.28250 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.126 |
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 | 2.610 |
High resolution limit [Å] | 2.570 | 6.950 | 2.570 |
Rmerge | 0.104 | 0.059 | 0.279 |
Number of reflections | 23163 | ||
<I/σ(I)> | 13.7 | ||
Completeness [%] | 97.3 | 96.9 | 98.4 |
Redundancy | 3.8 | 3.9 | 3.9 |
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 |