3AID

A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	287
Detector technology	AREA DETECTOR
Collection date	1995-01
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	53.100, 61.000, 63.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.500
R-factor	0.18
Rwork	0.180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hvp
RMSD bond length	0.021
RMSD bond angle	30.100 *
Data reduction software	SIEMENS
Data scaling software	SIEMENS
Phasing software	X-PLOR (2.0)
Refinement software	X-PLOR (2.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000
High resolution limit [Å]	2.500	2.500 *
Rmerge	0.081	0.151 *
Number of reflections	14215
Completeness [%]	87.0	61.1 *
Redundancy	2.2	1.3 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.4	23 *	pH 5.4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	HIV-1 PR	5.0 (mg/ml)
2	1	drop	dithiothreitol	1.0 (mM)
3	1	drop	EDTA	1.0 (mM)
4	1	drop	UCSF	400 (mM)
5	1	reservoir		1.0 (M)
6	1	reservoir	sodium acetate	20.0 (mM)