4XJW
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with Optactin at pH 7.4 in PBS with DMSO as the cryoprotectant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-05-22 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.950, 82.850, 116.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.673 - 1.530 |
| R-factor | 0.1914 |
| Rwork | 0.190 |
| R-free | 0.21110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vw0 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.1.4) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.990 | 1.570 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.059 | 0.638 |
| Number of reflections | 156017 | |
| <I/σ(I)> | 18.7 | 2.7 |
| Completeness [%] | 98.0 | 99.6 |
| Redundancy | 6.4 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |
