4XIK
Crystal structure of NanB sialidase from streptococcus pneumoniae in complex with DMSO
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 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.182, 82.656, 116.995 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.394 - 1.910 |
R-factor | 0.1719 |
Rwork | 0.170 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vw0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.101 |
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 | 1.940 |
High resolution limit [Å] | 1.910 | 5.180 | 1.910 |
Rmerge | 0.063 | 0.037 | 0.273 |
Total number of observations | 270195 | ||
Number of reflections | 57785 | ||
<I/σ(I)> | 16.8 | ||
Completeness [%] | 99.7 | 95.1 | 99.9 |
Redundancy | 4.7 | 4.6 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |