5XKY
Crystal structure of DddY Se derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-10-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.978 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.221, 72.375, 88.341 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.741 - 2.303 |
R-factor | 0.1458 |
Rwork | 0.143 |
R-free | 0.20160 |
Structure solution method | SAD |
RMSD bond length | 0.007 |
RMSD bond angle | 0.884 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.100 | 0.200 |
Number of reflections | 17823 | |
<I/σ(I)> | 48.1 | 27.1 |
Completeness [%] | 99.7 | |
Redundancy | 12.1 | 12.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.2 M ammonium acetate, 0.1 M Tris-HCl (pH 8.5) and 25% (wt/vol) PEG 3350 |