4YW5
Crystal Structure of Streptococcus pneumoniae NanC, complex with oseltamivir carboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-02-23 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 99.554, 74.047, 112.121 |
| Unit cell angles | 90.00, 95.50, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.300 |
| R-factor | 0.2088 |
| Rwork | 0.207 |
| R-free | 0.23890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vw0 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.460 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.7) |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 6.240 | 2.300 |
| Rmerge | 0.089 | 0.042 | 0.724 |
| Total number of observations | 221378 | ||
| Number of reflections | 71545 | ||
| <I/σ(I)> | 10.1 | ||
| Completeness [%] | 98.8 | 97.3 | 99.2 |
| Redundancy | 3.1 | 4 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 16% PEG8000, 20% glycerol, 40mM monopotassium phosphate |
