3ESS
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with the 1,8-Naphthalimide inhibitor
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 | 2008-07-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 35.590, 64.830, 91.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.551 - 1.191 |
| R-factor | 0.132 |
| Rwork | 0.131 |
| R-free | 0.15400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q6m |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.344 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.550 | 1.220 |
| High resolution limit [Å] | 1.190 | 1.190 |
| Rmerge | 0.116 | 0.682 |
| Number of reflections | 68071 | 4357 |
| <I/σ(I)> | 18.67 | 5.1 |
| Completeness [%] | 99.0 | 86.9 |
| Redundancy | 13.96 | 10.15 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 298 | 15% PEG-8000, 0.02 M KH2PO4, Sitting drop, pH 7.0, VAPOR DIFFUSION, temperature 298K |
