4XJA
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic 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 | 2011-05-22 |
Detector | RIGAKU |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.586, 82.556, 116.654 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.980 |
R-factor | 0.1689 |
Rwork | 0.167 |
R-free | 0.20060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vw0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.122 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.1.4) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.970 |
High resolution limit [Å] | 1.940 | 5.240 | 1.940 |
Rmerge | 0.081 | 0.053 | 0.288 |
Total number of observations | 259611 | ||
Number of reflections | 54930 | ||
<I/σ(I)> | 13.7 | ||
Completeness [%] | 99.2 | 94.5 | 100 |
Redundancy | 4.7 | 4.8 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |