4R7B
Crystal structure of pneumococcal LicA in complex with choline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97924 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.386, 96.690, 98.595 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.780 - 2.010 |
| R-factor | 0.20231 |
| Rwork | 0.200 |
| R-free | 0.23738 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4r77 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.138 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.080 |
| High resolution limit [Å] | 2.010 | 2.010 |
| Rmerge | 0.571 | |
| Number of reflections | 44656 | |
| <I/σ(I)> | 3.362 | |
| Completeness [%] | 98.2 | 98 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289 | 0.1M HEPES, 1.2M sodium citrate, 4% glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
