Mass: 20214.020 Da / Num. of mol.: 1 / Fragment: CORE TM DOMAIN, RESIDUES 92-270 Source method: isolated from a genetically manipulated source Details: THE ISOCOUMARIN RING IS OPENED BY THE NUCLEOPHILIC ATTACK OF S201 FORMS ESTER BOND AND SUBSEQUENTLY A REACTION BETWEEN HISTIDINE CREATES A SECOND COVALENT BOND. Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): C41 / References: UniProt: P09391, rhomboid protease
Mass: 18.015 Da / Num. of mol.: 18 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
2-PHENYLETHYL 2-(4-AZANYL-2-METHANOYL-PHENYL)ETHANOATE (SV1): THE NUCLEOPHILIC ATTACK OF SER 201 ON ...2-PHENYLETHYL 2-(4-AZANYL-2-METHANOYL-PHENYL)ETHANOATE (SV1): THE NUCLEOPHILIC ATTACK OF SER 201 ON ISOCOUMARIN OPENS THE RING AND FORMS AN ESTER BOND. A SUBSEQUENT REACTION WITH HIS 150 RESULTS IN TWIN COVALENTLY BONDED MOLECULE.
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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: 3.5 Å3/Da / Density % sol: 64.8 % / Description: NONE
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 2M AMMONIUM CHLORIDE, 0.1 M BIS-TRIS PH7.0, 298K
Resolution: 2.2→44.99 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.935 / SU B: 5.099 / SU ML: 0.132 / Cross valid method: THROUGHOUT / ESU R: 0.203 / ESU R Free: 0.179 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24703
761
5 %
RANDOM
Rwork
0.21386
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obs
0.21552
14556
99.33 %
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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