1C6Z

ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Spacegroup name	P 21 21 21
Unit cell lengths	88.130, 88.140, 32.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.500
R-factor	0.18
Rwork	0.180
R-free	0.29000
RMSD bond length	0.017
RMSD bond angle	2.500
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	2.590
High resolution limit [Å]	2.500 *	2.500
Rmerge	0.062	0.224 *
Total number of observations	41654 *
Number of reflections	7717	677 *
Completeness [%]	82.0	73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5 *		inhibitor-protein mixture and the reservoir solution were mixed in a 1:1(v/v) ratio *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	4-6 (mg/ml)
2	1	drop	MES	10 (mM)
3	1	drop	dithiothreitol	1 (mM)
4	1	drop	EDTA	1 (mM)
5	1	drop		3 (mM)
6	1	drop	inhibitor		mixed with the protein containing buffer in a molar ratio of 1:3 to 1:5, with a final DMSO concentration of 2-5%
7	1	reservoir		0.6-0.8 (M)
8	1	reservoir		0.1 (M)