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.: 727 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
PROTOPORPHYRIN IX CONTAINING FE (HEM): THIOLATE BOND BETWEEN FE AND C 354 SULFATE ION (SO4): PART ...PROTOPORPHYRIN IX CONTAINING FE (HEM): THIOLATE BOND BETWEEN FE AND C 354 SULFATE ION (SO4): PART OF CRYSTALLIZATION CONDITIONS GLYCEROL (GOL): CRYO-PROTECTANT [(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-3,5,7,11-TETRAMETHYL-2, 8-BIS(OXIDANYLIDENE)-1-OXACYCLODODEC-9-EN-4-YL] 3-(DIMETHYLAMINO)PROPANOATE (QLE): SYNTHETIC SUBSTRATE ANALOG
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: 2.13 Å3/Da / Density % sol: 42.33 % / Description: NONE
Crystal grow
pH: 5.5 / Details: 2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, PH 5.5
Resolution: 1.84→61.24 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.932 / SU B: 3.522 / SU ML: 0.105 / Cross valid method: THROUGHOUT / ESU R: 0.151 / ESU R Free: 0.148 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2242
3187
5 %
RANDOM
Rwork
0.16586
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obs
0.16887
59932
94.38 %
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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