3U4I
CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-14 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9778 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.223, 53.998, 66.547 |
| Unit cell angles | 105.20, 91.08, 94.68 |
Refinement procedure
| Resolution | 23.434 - 2.118 |
| R-factor | 0.1815 |
| Rwork | 0.179 |
| R-free | 0.21720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pgj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.051 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.6_289)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 30776 | |
| Completeness [%] | 96.4 | 85.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 100mM MES, 12% PEG 4000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
