4XJZ
Crystal structure of apo NanB sialidase from streptococcus pneumoniae at pH 7.4 in PBS with DMSO
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-05-22 |
| Detector | ADSC QUANTUM 1 |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.391, 82.656, 116.721 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.809 - 1.560 |
| R-factor | 0.1921 |
| Rwork | 0.191 |
| R-free | 0.21880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vw0 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.091 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 67.459 | 67.459 | 1.570 |
| High resolution limit [Å] | 1.530 | 6.850 | 1.530 |
| Rmerge | 0.023 | 1.214 | |
| Rmeas | 0.106 | ||
| Rpim | 0.041 | 0.012 | 0.586 |
| Total number of observations | 722904 | 7879 | 45276 |
| Number of reflections | 110678 | ||
| <I/σ(I)> | 18.3 | 51.8 | 2.8 |
| Completeness [%] | 99.3 | 99.1 | 97.4 |
| Redundancy | 6.5 | 5.7 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |
