6K2U

Crystal structure of Thr66 ADP-ribosylated ubiquitin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 41 3 2
Unit cell lengths	101.525, 101.525, 101.525
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.403 - 2.554
R-factor	0.2369
Rwork	0.236
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zqs
Data reduction software	HKL-2000 (715.5)
Data scaling software	SCALEPACK (715.5)
Phasing software	PHENIX (1.14_3228)
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.550	6.920	2.550
Rmerge	0.089	0.073	0.693
Rmeas	0.099	0.082	0.775
Rpim	0.043	0.037	0.336
Total number of observations	30046
Number of reflections	6182	351	298
<I/σ(I)>	6.8
Completeness [%]	98.8	91.6	100
Redundancy	4.9	4.3	5.1
CC(1/2)		0.994	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289	0.1M MMT (Malic Acid, MES and TRIS (1:2:2 Molar Ratio), pH 5.5 adjusted with HCl), 0.1M magnesium chloride, 0.1M zinc acetate 12% PEG8000