3KI1
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-F
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 | 40.120, 65.790, 78.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.520 - 1.430 |
| R-factor | 0.177 |
| Rwork | 0.175 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q6m |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.611 |
| 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 | 1.570 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.059 | 0.624 |
| Number of reflections | 37801 | 8695 |
| <I/σ(I)> | 19.87 | 3 |
| Completeness [%] | 98.5 | 94.3 |
| Redundancy | 6.9 | 6.5 |
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 |
