3KI3
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-H
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 | 35.501, 64.911, 92.048 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.120 - 1.270 |
| R-factor | 0.149 |
| Rwork | 0.148 |
| R-free | 0.17800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q6m |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.330 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.320 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Rmerge | 0.085 | 0.231 |
| Number of reflections | 55149 | |
| <I/σ(I)> | 8.5 | 7.8 |
| Completeness [%] | 96.8 | 97.9 |
| Redundancy | 6.6 | 6.3 |
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 |
