2Q5K

Crystal structure of lopinavir bound to wild type HIV-1 protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	200
Detector technology	IMAGE PLATE
Collection date	2005-03-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.343, 58.043, 61.133
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.110 - 1.950
R-factor	0.19421
Rwork	0.192
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.008
RMSD bond angle	1.195
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.950
Rmerge	0.044
Number of reflections	13461
<I/σ(I)>	19.6
Completeness [%]	97.0
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	126mM sodium phosphate, 63mM sodium citrate, 24-29% ammonium sulphate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K