4WX4

Crystal structure of adenovirus 8 protease in complex 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	2013-03-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	41.454, 42.790, 59.059
Unit cell angles	90.00, 93.16, 90.00

Refinement procedure

Resolution	34.790 - 1.030
R-factor	0.1182
Rwork	0.117
R-free	0.13650
RMSD bond length	0.026
RMSD bond angle	2.194
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.900		1.060
High resolution limit [Å]	1.030	4.610	1.030
Rmerge	0.025	0.021	0.083
Rmeas	0.029	0.026	0.110
Total number of observations	273190
Number of reflections	102036	1186	2996
<I/σ(I)>	26.93	50.52	6.27
Completeness [%]	85.7	98	39.8
Redundancy	3.1		1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Crystallization Reservoir Solution = 0.2M proline, 0.1M HEPES pH 7.5, 10% PEG3350 Crystallization Protein Solution = 5 mg/ml adenain in 20 mM Tris, 100 mM NaCl, pH 7.6. 5 mM inhibitor added.