wwPDB validation report of PDB entry 2XNI

CRYSTAL STRUCTURE OF HCV NS3 PROTEASE WITH A BORONATE INHIBITOR

[(1R)-1-({[(1R,21S,24S)-21-(1,1-DIMETHYLETHYL)-16,
16-DIMETHYL-3,19,22-TRIOXO-2,18-DIOXA-4,20,
23-TRIAZATETRACYCLO[21.2.1.1.0]HEPTACOSA-6,8,
10-TRIEN-24-YL]CARBONYL}AMINO)-3-HYDROXYPROPYL]BORONIC
ACID (TR8): 5 MEMBERED B-CONTAINING RING HAS RING OPENED
AND B IS COVALENTLY ATTACHED TO S139

HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. BINDING MODE OF LIGAND SUPPORTED BY UNPUBLISHED DATA.

Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates

The largest off-origin peak in the Patterson function is 3.88% of the height of the origin peak. No significant pseudotranslation is detected.

20191225.v01 (using entries in the PDB archive December 25th 2019)

structure factor analysis and validation

geometric validation package for ligand chemistry in protein x-ray structures