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 |
