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 |