5VCK

HIV Protease (PR) with TL-3 in the active site and (Z)-N-(thiazol-2-yl)-N'-tosylcarbamimidate in the exosite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-25
Detector	ADSC QUANTUM 1
Wavelength(s)	0.9794
Spacegroup name	P 61
Unit cell lengths	62.953, 62.953, 82.306
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.846 - 1.800
R-factor	0.1755
Rwork	0.173
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ejk
RMSD bond length	0.009
RMSD bond angle	1.854
Data reduction software	autoXDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.846	32.846	1.790
High resolution limit [Å]	1.701	5.380	1.701
Rmerge		0.028	1.635
Rmeas	0.057	0.031	1.840
Rpim	0.022	0.012	0.828
Number of reflections	20325
<I/σ(I)>	16.3	15.8	0.5
Completeness [%]	99.8	99.6	98.9
Redundancy	6.4	6.5	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	298	1.3M NH4SO4, pH 6.0