1G24
THE CRYSTAL STRUCTURE OF EXOENZYME C3 FROM CLOSTRIDIUM BOTULINUM
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1999-04-20 |
| Detector | RIGAKU AFC-5 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 233.747, 73.757, 73.749 |
| Unit cell angles | 90.00, 107.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.700 |
| R-factor | 0.24 |
| Rwork | 0.240 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qs1 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.180 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.057 * | 0.164 * |
| Total number of observations | 359859 * | |
| Number of reflections | 124350 | |
| <I/σ(I)> | 6 | 4.4 |
| Completeness [%] | 94.6 * | 95 * |
| Redundancy | 7.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 4 * | PEG 5000, monomethylether, ethyleneglycol, imidazole, malate, sodium orthovanadate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | mPEG5000 | 12 (%) | |
| 2 | 1 | reservoir | sodium orthovandate | 3 (%sat) | |
| 3 | 1 | reservoir | ethylene glycol | 10 (%) | |
| 4 | 1 | reservoir | imidazole/malate | 100 (mM) |
