3KI2
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-G
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-01-23 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.160, 64.870, 78.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.930 - 1.280 |
| R-factor | 0.182 |
| Rwork | 0.181 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q6m |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.396 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.410 |
| High resolution limit [Å] | 1.280 | 1.280 |
| Rmerge | 0.052 | 0.316 |
| Number of reflections | 52851 | 12948 |
| <I/σ(I)> | 20.48 | 6 |
| Completeness [%] | 98.6 | 97.2 |
| Redundancy | 6.9 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 5% PEG-8000, 0.02 M KH2PO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K |
