6FX4

Disulfide between E3 HECT ligase Smurf2 and Ubiquitin G76C

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	2016-08-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.998
Spacegroup name	P 1
Unit cell lengths	38.630, 45.950, 70.460
Unit cell angles	108.92, 94.43, 106.75

Refinement procedure

Resolution	19.566 - 2.500
R-factor	0.1899
Rwork	0.187
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zvd 4bbn
RMSD bond length	0.002
RMSD bond angle	0.568
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.341	42.341	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.041	0.733
Rmeas	0.254	0.062	1.140
Rpim	0.170	0.041	0.765
Total number of observations	36906
Number of reflections	18696	604	2703
<I/σ(I)>	3.4	15.1	1.1
Completeness [%]	97.6	99.4	95.7
Redundancy	2	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.36M tri-Sodium citrat pH6.5, 15% (v/v) Glycerol