Mass: 24544.504 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Candidatus Actinomarina minuta (bacteria) Production host: Escherichia coli (E. coli) / References: UniProt: S5DM51
#2: Chemical
... ChemComp-LFA / EICOSANE / LIPID FRAGMENT / Icosane
Mass: 282.547 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: C20H42
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.85 Å / Relative weight: 1
Reflection
Resolution: 2→60 Å / Num. obs: 49905 / % possible obs: 81.9 % / Redundancy: 1.88 % / CC1/2: 0.997 / Rmerge(I) obs: 0.051 / Net I/σ(I): 8.64
Reflection shell
Resolution: 2→2.1 Å / Redundancy: 1.83 % / Rmerge(I) obs: 0.501 / Mean I/σ(I) obs: 1.43 / % possible all: 68.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
datascaling
SHELXCD
phasing
SHELXDE
phasing
Refinement
Method to determine structure: SAD / Resolution: 2→50.8 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.948 / SU B: 4.49 / SU ML: 0.124 / Cross valid method: THROUGHOUT / ESU R: 0.224 / ESU R Free: 0.179 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21999
1311
5 %
RANDOM
Rwork
0.17724
-
-
-
obs
0.17938
25086
87.4 %
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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