Mass: 48267.758 Da / Num. of mol.: 2 / Mutation: YES Source method: isolated from a genetically manipulated source Details: THIOLATE LINK BETWEEN C 354 AND HEM 1407 / Source: (gene. exp.) STREPTOMYCES VENEZUELAE (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): HMS174(DE3) / References: UniProt: O87605
Mass: 18.015 Da / Num. of mol.: 524 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
NA (Z18): SYNTHETIC SUBSTRATE DERIVATIVE PROTOPORPHYRIN IX CONTAINING FE (HEM): THIOLATE BOND TO CYS354
Sequence details
FIRST 20 RESIDUES INCLUDING 6X HIS-TAG AND THROMBIN CLEAVAGE SITE ARE FROM THE CLONING VECTOR ...FIRST 20 RESIDUES INCLUDING 6X HIS-TAG AND THROMBIN CLEAVAGE SITE ARE FROM THE CLONING VECTOR PET28A D50N MUTATION IS ENGINEERED
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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: 2.1 Å3/Da / Density % sol: 41.5 % / Description: NONE
Resolution: 1.89→69.25 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.88 / SU B: 4.376 / SU ML: 0.131 / Cross valid method: THROUGHOUT / ESU R: 0.209 / ESU R Free: 0.194 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26721
2753
5.1 %
RANDOM
Rwork
0.19695
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-
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obs
0.20047
51511
89.17 %
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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