3KDC

Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10074

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-07-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	58.310, 86.095, 46.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.280 - 2.200
R-factor	0.17987
Rwork	0.177
R-free	0.23743
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1msm
RMSD bond length	0.007
RMSD bond angle	1.238
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]	48.300	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	12408
<I/σ(I)>	11.2	2.9
Completeness [%]	99.8	100
Redundancy	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	citrate buffer pH 7.2, 100 mM DTT, 3mM NaN3 and 750 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K