Mass: 2589.522 Da / Num. of mol.: 6 / Fragment: US5 / Mutation: 4-Selenium Uridine / Source method: obtained synthetically Details: Synthesized by solid phase synthesizer and purified by HPLC
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.42 Å3/Da / Density % sol: 49.23 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 10% MPD, 40 mM Na Cacodylate pH 6.0, 12 mM Spermine tetra-HCl, 12 mM NaCl/80 mM KCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution: 2.6→2.69 Å / Redundancy: 6.1 % / Rmerge(I) obs: 0.46 / Mean I/σ(I) obs: 2 / % possible all: 95.8
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Processing
Software
Name
Version
Classification
ADSC
Quantum
datacollection
SHELXS
phasing
REFMAC
5.2.0019
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.6→31.73 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.957 / SU B: 31.263 / SU ML: 0.267 / Cross valid method: THROUGHOUT / ESU R: 0.587 / ESU R Free: 0.313 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25824
232
4.6 %
RANDOM
Rwork
0.19386
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obs
0.19686
4776
99.19 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK