Mass: 18.015 Da / Num. of mol.: 84 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, LEU 192 TO PHE ENGINEERED RESIDUE IN CHAIN A, PHE 194 TO TYR ...ENGINEERED RESIDUE IN CHAIN A, LEU 192 TO PHE ENGINEERED RESIDUE IN CHAIN A, PHE 194 TO TYR ENGINEERED RESIDUE IN CHAIN A, ALA 377 TO THR ENGINEERED RESIDUE IN CHAIN A, SER 435 TO ASN ENGINEERED RESIDUE IN CHAIN A, ILE 491 TO VAL ENGINEERED RESIDUE IN CHAIN A, VAL 495 TO MET ENGINEERED RESIDUE IN CHAIN B, LEU 192 TO PHE ENGINEERED RESIDUE IN CHAIN B, PHE 194 TO TYR ENGINEERED RESIDUE IN CHAIN B, ALA 377 TO THR ENGINEERED RESIDUE IN CHAIN B, SER 435 TO ASN ENGINEERED RESIDUE IN CHAIN B, ILE 491 TO VAL ENGINEERED RESIDUE IN CHAIN B, VAL 495 TO MET
Nonpolymer details
4--QUINOLIN-3-YLMETHYL--PIPERIDINE-1-CARBALDEHYDE (PF7): CARBAMYLATED TO SERINE 241
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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: 3.1 Å3/Da / Density % sol: 60 % / Description: NONE
Resolution: 2.75→38.26 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.899 / SU B: 25.859 / SU ML: 0.233 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.759 / ESU R Free: 0.319 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES MARKED UNX REPRESENT UNEXPLAINED DENSITY WITHIN THE ACTIVE SITE. THEY ARE INCLUDED HERE AS THEY MAY REPRESENT IMPORTANT ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES MARKED UNX REPRESENT UNEXPLAINED DENSITY WITHIN THE ACTIVE SITE. THEY ARE INCLUDED HERE AS THEY MAY REPRESENT IMPORTANT INFORMATION THAT WILL BE USEFUL IN FUTURE STUDIES. THESE ATOMS HAVE BEEN GIVEN 0.00 OCCUPANCY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.239
2014
5 %
RANDOM
Rwork
0.188
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obs
0.191
38162
95.7 %
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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