4IA1
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 | 65.893, 65.893, 266.886 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.000 - 2.440 |
R-factor | 0.2174 |
Rwork | 0.217 |
R-free | 0.26040 |
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 | 2.530 |
High resolution limit [Å] | 2.440 | 2.440 |
Number of reflections | 13792 | |
Completeness [%] | 96.1 | 92.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Bis Tris 0.1M, lithium sulfate 1.6M and magnesium sulfate 50 mM , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |