4IA3
Diastereotopic and Deuterium Effects in Gemini
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-01 |
| Detector | ADSC QUANTUM 4r |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 66.044, 66.044, 266.634 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 2.700 |
| R-factor | 0.2094 |
| Rwork | 0.209 |
| R-free | 0.26000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.140 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Number of reflections | 10366 | |
| Completeness [%] | 98.8 | 97.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Bis-Tris 0.1 M, lithium sulfate 1.6 M and magnesium sulfate 50 mM , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
