3I46
Crystal structure of beta toxin from Staphylococcus aureus F277A, P278A mutant with bound calcium ions
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 125 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-09-09 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.093, 70.195, 129.584 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.040 - 2.600 |
| R-factor | 0.223 |
| Rwork | 0.221 |
| R-free | 0.27500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Wild-type beta toxin from Staphylococcus aureus |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.385 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 2.640 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.057 | 0.357 |
| Number of reflections | 19618 | |
| <I/σ(I)> | 31.8 | 4.5 |
| Completeness [%] | 98.9 | 99.8 |
| Redundancy | 5.7 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 100 mM MES, 28% PEG 4000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
