THE BIOLOGICAL UNIT IS TRIPLEX. SINCE THE PEPTIDE STRUCTURE IS HIGHLY REPEATED AND THE CRYSTAL STRUCTURE IS AVERAGED STRUCTURE OF PEPTIDES IN A CRYSTAL. IN THIS CASE, THE STRUCTURE SOMETIMES LOOKS A CONTINUOUS PEPTIDE BY OVERLAPPING.
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Components
#1: Protein/peptide
Collagen
Mass: 2690.828 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) mammalian (mammals)
Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.7293 Å / Relative weight: 1
Reflection
Resolution: 0.89→19.19 Å / Num. obs: 10270 / % possible obs: 96.5 % / Redundancy: 7.3 % / Net I/σ(I): 54.7
Reflection shell
Resolution: 0.89→0.91 Å / Mean I/σ(I) obs: 25.4 / % possible all: 93.9
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
SHELXDE
2013/1
phasing
Refinement
Method to determine structure: AB INITIO PHASING / Resolution: 0.89→19.16 Å / Cor.coef. Fo:Fc: 0.992 / Cor.coef. Fo:Fc free: 0.99 / SU B: 0.205 / SU ML: 0.006 / Cross valid method: THROUGHOUT / ESU R: 0.01 / ESU R Free: 0.01 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.07732
514
5 %
RANDOM
Rwork
0.06722
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obs
0.06773
9756
96.63 %
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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