Monomer confirmed by gel filtration and X-ray analysis
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Components
#1: Protein
GalNAc/Gal-specificlectin
Mass: 20694.383 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Details: The synthetic gene was cloned in the Gateway (R) system with the N-TERMINAL HIS6-TAG Source: (gene. exp.) Crenomytilus grayanus (invertebrata) Description: Non-optimized sequence synthesized by BioiBasic Production host: Escherichia coli (E. coli) / References: UniProt: H2FH31
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.12→50 Å / Num. obs: 63465 / % possible obs: 97.7 % / Redundancy: 5.3 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 21.2
Reflection shell
Resolution: 2.12→2.16 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.421 / Mean I/σ(I) obs: 3.9 / % possible all: 80.2
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0104
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHASER
phasing
MR-Rosetta
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: Model was an electron density calculated for the assembly of 39 homologous structures Resolution: 2.12→38 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.946 / SU B: 7.428 / SU ML: 0.09 / Cross valid method: THROUGHOUT / ESU R: 0.16 / ESU R Free: 0.145 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18422
1922
3 %
RANDOM
Rwork
0.13937
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obs
0.14072
61539
97.58 %
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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: BABINET MODEL WITH MASK