3O9D

Crystal Structure of wild-type HIV-1 Protease in complex with kd19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-02-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.708, 57.600, 61.718
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.190 - 1.850
R-factor	0.17657
Rwork	0.174
R-free	0.22613
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	?
RMSD bond length	0.008
RMSD bond angle	1.372
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	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.060	0.040	0.346
Number of reflections	15998
<I/σ(I)>	12.1
Completeness [%]	99.7	98.8	97
Redundancy	7	6.5	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop, vapor diffusion	6.2	295	126mM Phosphate buffer pH 6.2, 63mM Sodium Citrate, 24-29% Ammonium Sulfate, hanging drop, vapor diffusion, temperature 295K