3H72
Crystal structure of Streptococcus pneumoniae D39 neuraminidase A precursor (NanA) in complex with NANA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4C |
| Synchrotron site | NSLS |
| Beamline | X4C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-04-18 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.981 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 158.630, 47.370, 137.060 |
| Unit cell angles | 90.00, 116.41, 90.00 |
Refinement procedure
| Resolution | 28.340 - 1.700 |
| R-factor | 0.175 |
| Rwork | 0.175 |
| R-free | 0.20900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.400 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SnB (THEN SOLVE/RESOLVE) |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.060 | 0.142 |
| Number of reflections | 86773 | |
| <I/σ(I)> | 13.0437 | 6.862 |
| Completeness [%] | 89.5 | 82.9 |
| Redundancy | 2.8 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 100 mM Hepes, 30% Jeffamine ED-2001, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
