4OYD

Crystal structure of a computationally designed inhibitor of an Epstein-Barr viral Bcl-2 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	52.103, 113.869, 55.670
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	39.800 - 1.800
R-factor	0.14676
Rwork	0.145
R-free	0.17845
RMSD bond length	0.019
RMSD bond angle	1.857
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.800	2.070
High resolution limit [Å]	1.800	2.000
Rmerge		0.249
Number of reflections	46840
<I/σ(I)>	14.9	4.47
Completeness [%]	97.6	80.1
Redundancy	5.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	PEG8000, magnesium chloride, TrisHCl