4XJ9
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with Optactin at pH 5.0 in 50mM Sodium Acetate with DMSO as the cryoprotectant
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 | 75.758, 82.812, 116.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.940 - 1.980 |
| R-factor | 0.1774 |
| Rwork | 0.175 |
| R-free | 0.21640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vw0 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.091 |
| 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 | 2.010 |
| High resolution limit [Å] | 1.980 | 5.360 | 1.980 |
| Rmerge | 0.115 | 0.093 | 0.296 |
| Total number of observations | 170238 | ||
| Number of reflections | 46662 | ||
| <I/σ(I)> | 14.8 | ||
| Completeness [%] | 90.5 | 80.7 | 91.4 |
| Redundancy | 3.6 | 4 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |
