3KDB

Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10006

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-04-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	58.627, 85.907, 46.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.450 - 1.660
R-factor	0.2141
Rwork	0.212
R-free	0.25502
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1msm
RMSD bond length	0.012
RMSD bond angle	1.566
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.450	1.720
High resolution limit [Å]	1.660	1.660
Number of reflections	24519
<I/σ(I)>	45.6	3.9
Completeness [%]	85.9	100
Redundancy	5.1	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	citrate buffer pH 6.2, NaCl 500 mM, 100 mM DTT, 3mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 293K