4WX6

Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone 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	2013-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 32
Unit cell lengths	41.733, 41.733, 193.552
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.140 - 2.150
R-factor	0.2139
Rwork	0.210
R-free	0.28570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.051
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.150		2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.054	0.028	0.270
Rmeas	0.062	0.031	0.328
Total number of observations	64802
Number of reflections	17707	235	923
<I/σ(I)>	15.86	38.19	2.65
Completeness [%]	86.3	100	59.4
Redundancy	3.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Na citrate, 20% w/v PEG3350, 5 mg/ml protein, 2 mM inhibitor