3SA4

Crystal structure of wild-type HIV-1 protease in complex with AF72

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-06-12
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	50.893, 58.004, 61.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.270 - 1.800
R-factor	0.178
Rwork	0.176
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.008
RMSD bond angle	1.366
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.054	0.030	0.383
Number of reflections	16543
<I/σ(I)>	13.2
Completeness [%]	94.2	98.4	77.9
Redundancy	7	6.8	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	HANGING DROP, VAPOR DIFFUSION	6.2	295	24-29% ammonium sulfate, 63 mM sodium citrate, 126 mM phosphate buffer, pH 6.2, HANGING DROP, VAPOR DIFFUSION, temperature 295K