Mass: 28294.195 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) UNIDENTIFIED (others) Description: FROM A METAGENOMIC LIBRARY FROM INTERTIDAL ZONE AT SVALBARD ARCHIPELAGO Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): K-12 / Variant (production host): M15 (PREP4)
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.282 Å / Relative weight: 1
Reflection
Resolution: 1.85→54 Å / Num. obs: 34844 / % possible obs: 99.7 % / Observed criterion σ(I): 0 / Redundancy: 6.5 % / Biso Wilson estimate: 33.5 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 0
Reflection shell
Resolution: 1.85→1.9 Å / Redundancy: 5.7 % / Rmerge(I) obs: 0.72 / Mean I/σ(I) obs: 0 / % possible all: 96.5
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
XDS
datareduction
XSCALE
datascaling
SHELXCD
phasing
SHELXE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.85→25 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.931 / SU B: 6.656 / SU ML: 0.091 / Cross valid method: THROUGHOUT / ESU R: 0.144 / ESU R Free: 0.141 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22752
939
5.1 %
RANDOM
Rwork
0.17606
-
-
-
obs
0.1786
17371
98.49 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK