4QQQ
Crystal structure of pneumolysin from Streptococcus pneumoniae, in complex with mannose as a component of cell membrane
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-09-16 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.2398 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 24.679, 157.454, 211.325 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.820 - 2.500 |
| R-factor | 0.2154 |
| Rwork | 0.212 |
| R-free | 0.27090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qqa |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.328 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.083 | 0.274 |
| Number of reflections | 26806 | |
| <I/σ(I)> | 11.2 | 3.3 |
| Completeness [%] | 88.4 | 74.8 |
| Redundancy | 7.4 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 0.1M Bicine-Tris, 30% EDO_P8K, 0.12M monosaccharides, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
