4TX5
Crystal structure of Smac-DIABLO (in space group P65)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-19 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 65 |
| Unit cell lengths | 90.999, 90.999, 113.802 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.500 - 1.800 |
| R-factor | 0.17109 |
| Rwork | 0.169 |
| R-free | 0.20217 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1few |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.343 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.500 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.056 | 0.570 |
| Number of reflections | 49249 | |
| <I/σ(I)> | 18.6 | 3.2 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 7.5 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | 30% MPD, 0.1 M Sodium Acetate, 0.02 M Calcium Chloride. |
