#1: Journal: J.Med.Chem. / Year: 2001 Title: Synthesis of Novel, Potent, Diol-Based HIV-1 Protease Inhibitors Via Intermolecular Pinacol Homocoupling of (2S)-2-Benzyloxymethyl-4-Phenylbutanal. Authors: Muhlman, A. / Lindberg, J. / Classon, B. / Unge, T. / Hallberg, A. / Samuelsson, B.
History
Deposition
Nov 2, 2004
Deposition site: PDBE / Processing site: PDBE
Revision 1.0
Nov 4, 2004
Provider: repository / Type: Initial release
Revision 1.1
May 8, 2011
Group: Version format compliance
Revision 1.2
Jul 13, 2011
Group: Version format compliance
Revision 1.3
Jan 17, 2018
Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB, BA" IN EACH CHAIN ON SHEET RECORDS ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB, BA" IN EACH CHAIN ON SHEET RECORDS BELOW ARE ACTUALLY 7-STRANDED BARRELS REPRESENTED BY 8-STRANDED SHEETS IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Method to determine structure: OTHER / Resolution: 2→50 Å / Data cutoff high absF: 10000 / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Rfactor
Num. reflection
% reflection
Rfree
0.2443
801
4.8 %
Rwork
0.2173
-
-
obs
0.2173
16029
95.3 %
Solvent computation
Bsol: 51.7313 Å2 / ksol: 0.37992 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-2.857 Å2
0 Å2
0 Å2
2-
-
3.438 Å2
0 Å2
3-
-
-
-0.58 Å2
Refinement step
Cycle: LAST / Resolution: 2→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1516
0
48
100
1664
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
c_bond_d
0.004
X-RAY DIFFRACTION
c_bond_d_na
X-RAY DIFFRACTION
c_bond_d_prot
X-RAY DIFFRACTION
c_angle_d
X-RAY DIFFRACTION
c_angle_d_na
X-RAY DIFFRACTION
c_angle_d_prot
X-RAY DIFFRACTION
c_angle_deg
1.5
X-RAY DIFFRACTION
c_angle_deg_na
X-RAY DIFFRACTION
c_angle_deg_prot
X-RAY DIFFRACTION
c_dihedral_angle_d
X-RAY DIFFRACTION
c_dihedral_angle_d_na
X-RAY DIFFRACTION
c_dihedral_angle_d_prot
X-RAY DIFFRACTION
c_improper_angle_d
X-RAY DIFFRACTION
c_improper_angle_d_na
X-RAY DIFFRACTION
c_improper_angle_d_prot
X-RAY DIFFRACTION
c_mcbond_it
X-RAY DIFFRACTION
c_mcangle_it
X-RAY DIFFRACTION
c_scbond_it
X-RAY DIFFRACTION
c_scangle_it
Xplor file
Refine-ID
Serial no
Param file
Topol file
X-RAY DIFFRACTION
1
PROTEIN_REP.PARAM
BEL.TOP
X-RAY DIFFRACTION
2
WATER_REP.PARAM
X-RAY DIFFRACTION
3
BEL.PAR
+
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