4PID

Crystal structure of human adenovirus 2 protease with a weak pyrimidine 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	2011-11-20
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 61
Unit cell lengths	112.783, 112.783, 50.347
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.840 - 1.590
R-factor	0.1661
Rwork	0.165
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nln
RMSD bond length	0.034
RMSD bond angle	2.786
Data scaling software	XSCALE (Jan 30, 2009)
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.700		1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.063	0.029	0.542
Rmeas	0.066	0.030	0.571
Total number of observations	495405
Number of reflections	49317	594	3630
<I/σ(I)>	22.95	62.86	4.28
Completeness [%]	100.0	99.8	100
Redundancy	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.8 M sodium/potassium tartrate, 0.1 M HEPES pH 7.5