1HVL

INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE

Experimental procedure

Spacegroup name	P 21 21 21
Unit cell lengths	51.870, 59.630, 62.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.800
R-factor	0.186
Rwork	0.186
RMSD bond length	0.015
RMSD bond angle	2.800
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
Low resolution limit [Å]	7.000 *
High resolution limit [Å]	1.800 *
Total number of observations	82259 *
Number of reflections	17974 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.5 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	HIV PR	8 (mg/ml)
2	1	drop	sodium acetate	50 (mM)
3	1	drop	dithiothreitol	10 (mM)
4	1	drop	DMSO	13 (%)
5	1	reservoir	ammonium sulfate	37 (%sat)
6	1	reservoir	sodium citrate	63 (mM)
7	1	reservoir	sodium phosphate	126 (mM)