4XMA
Crystal structure of the K499G mutant of NanB sialidase from streptococcus pneumoniae in complex with Optactin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-08-21 |
| Detector | RIGAKU |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.468, 82.672, 116.553 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.288 - 2.090 |
| R-factor | 0.1843 |
| Rwork | 0.181 |
| R-free | 0.24010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.068 |
| 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 | 2.130 |
| High resolution limit [Å] | 2.090 | 5.660 | 2.090 |
| Rmerge | 0.096 | 0.070 | 0.288 |
| Total number of observations | 181755 | ||
| Number of reflections | 43942 | ||
| <I/σ(I)> | 14.4 | ||
| Completeness [%] | 98.7 | 95 | 96.7 |
| Redundancy | 4.1 | 4.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |
