5F9T
Crystal Structure of Streptococcus pneumoniae NanC, covalent complex with a fluorinated Neu5Ac derivative
Replaces: 4YW0Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-09-26 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 100.236, 74.843, 113.352 |
| Unit cell angles | 90.00, 96.31, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.050 |
| R-factor | 0.1995 |
| Rwork | 0.198 |
| R-free | 0.23480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vw2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.433 |
| 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] | 30.000 | 30.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 5.550 | 2.050 |
| Rmerge | 0.107 | 0.034 | 0.576 |
| Total number of observations | 360436 | ||
| Number of reflections | 102205 | ||
| <I/σ(I)> | 9.1 | ||
| Completeness [%] | 97.7 | 99.1 | 75.1 |
| Redundancy | 3.5 | 3.6 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 16% PEG8000, 20% glycerol, 40mM monopotassium phosphate, 10% sugar free Irn Bru |
