4YW1
Crystal Structure of Streptococcus pneumoniae NanC, complex with Neu5Ac and Neu5Ac2en following soaking with 3'SL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-09-27 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 100.834, 74.945, 113.302 |
| Unit cell angles | 90.00, 96.35, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.250 |
| R-factor | 0.2107 |
| Rwork | 0.209 |
| R-free | 0.24880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vw2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.396 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.2) |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 2.290 |
| High resolution limit [Å] | 2.250 | 6.100 | 2.250 |
| Rmerge | 0.121 | 0.051 | 0.482 |
| Total number of observations | 197232 | ||
| Number of reflections | 75606 | ||
| <I/σ(I)> | 8.3 | ||
| Completeness [%] | 94.5 | 85.8 | 97.8 |
| Redundancy | 2.6 | 2.8 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 16% PEG8000, 20% glycerol, 40mM monopotassium phosphate |
