4XOG
CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS PNEUMONIAE IN COMPLEX WITH Optactin and DANA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-24 |
Detector | RIGAKU |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.375, 82.498, 116.744 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.315 - 2.090 |
R-factor | 0.1793 |
Rwork | 0.177 |
R-free | 0.22460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vw0 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.114 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.130 |
High resolution limit [Å] | 2.090 | 5.660 | 2.090 |
Rmerge | 0.078 | 0.050 | 0.243 |
Total number of observations | 192331 | ||
Number of reflections | 42566 | ||
<I/σ(I)> | 15.4 | ||
Completeness [%] | 95.9 | 87.1 | 95.9 |
Redundancy | 4.5 | 5 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |