3BLT
Crystal structures of YopH complexed with PVSN and PVS, inhibitors of YopH which co-valent bind to Cys of active site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.237, 55.609, 97.545 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.200 |
| Rwork | 0.180 |
| R-free | 0.22600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1pa9 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.240 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.000 |
| Rmerge | 0.047 |
| Number of reflections | 16695 |
| <I/σ(I)> | 15.2 |
| Completeness [%] | 92.1 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 25% w/v poly(ethylene glycol) 3350, 100 mM NaCl ,and 100 mM HEPES buffer (pH7.5). , VAPOR DIFFUSION, HANGING DROP, temperature 298K |
