4DJO

Crystal Structure of wild-type HIV-1 Protease in Complex with MKP56

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-05-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.732, 57.763, 61.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.200 - 1.780
R-factor	0.1626
Rwork	0.160
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.310
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	1.840
High resolution limit [Å]	1.780	3.830	1.780
Rmerge	0.043	0.023	0.227
Number of reflections	17839
<I/σ(I)>	16.6
Completeness [%]	98.7	98.8	97.7
Redundancy	6.8	6.6	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	126mM Phosphate buffer, 63mM Sodium Citrate, 24-29% Ammonium Sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K