5KKY
Structure of Streptococcus pneumonia NanA bound with inhibitor 9N3Neu5Ac2en
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-09-10 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 75.325, 77.054, 85.810 |
| Unit cell angles | 90.00, 98.52, 90.00 |
Refinement procedure
| Resolution | 22.801 - 2.393 |
| R-factor | 0.1567 |
| Rwork | 0.154 |
| R-free | 0.20740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vvz |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.146 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
| High resolution limit [Å] | 2.393 | 6.510 | 2.400 |
| Rmerge | 0.089 | 0.055 | 0.280 |
| Number of reflections | 38079 | ||
| <I/σ(I)> | 4.7 | ||
| Completeness [%] | 99.2 | 97 | 87.5 |
| Redundancy | 3.5 | 3.5 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 100 mM Tris pH 8.5, 0.2 M lithium sulfate monohydrate, 25% PEG3350 |
