4PIQ

Crystal structure of human adenovirus 8 protease with a nitrile inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-05
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	42.269, 42.269, 193.784
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.240 - 2.070
R-factor	0.246
Rwork	0.242
R-free	0.31880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.240		2.120
High resolution limit [Å]	2.070	9.260	2.070
Rmerge	0.032	0.011	0.204
Rmeas	0.041	0.015	0.264
Total number of observations	22958
Number of reflections	11953	144	914
<I/σ(I)>	14.08	33.38	2.98
Completeness [%]	91.4	76.2	96.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium potassium tartrate, 20% PEG3350. Crystals soaked 5 hours in buffer containing 2 mM inhibitor