4XHX
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with Optactin and 2-[(3-Chlorobenzyl)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 | 2011-03-07 |
Detector | RIGAKU |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.469, 82.709, 117.032 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.947 - 2.100 |
R-factor | 0.1721 |
Rwork | 0.170 |
R-free | 0.22130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vw0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.106 |
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] | 30.000 | 30.000 | 2.140 |
High resolution limit [Å] | 2.100 | 5.690 | 2.100 |
Rmerge | 0.102 | 0.063 | 0.206 |
Total number of observations | 205368 | ||
Number of reflections | 43236 | ||
<I/σ(I)> | 13.7 | ||
Completeness [%] | 98.0 | 91.7 | 99.5 |
Redundancy | 4.7 | 4.9 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |