1FB7

CRYSTAL STRUCTURE OF AN IN VIVO HIV-1 PROTEASE MUTANT IN COMPLEX WITH SAQUINAVIR: INSIGHTS INTO THE MECHANISMS OF DRUG RESISTANCE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1997-05-10
Detector	SIEMENS
Spacegroup name	I 21 3
Unit cell lengths	111.050, 111.050, 111.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.600
R-factor	0.187
Rwork	0.187
R-free	0.24300
RMSD bond length	0.013
RMSD bond angle	1.700
Data reduction software	SADIE
Data scaling software	SAINT
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	8.000
High resolution limit [Å]	2.600
Rmerge	0.077
Number of reflections	7138
<I/σ(I)>	10
Completeness [%]	99.7
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.8	293	16% ammonium sulfate, 200 mM sodium phosphate/citric acid, 10% dimethyl sulfoxide, 30mM beta-mercaptoethanol., pH 5.8, VAPOR DIFFUSION, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium phosphate/citric acid	200 (mM)
2	1	reservoir	dimethyl sulfoxide	10 (%)
3	1	reservoir	beta-mercaptoethanol	30 (mM)
4	1	reservoir	isopropanol	4 (%)
5	1	reservoir	ammonium sulfate	16 (%sat)