6T7F

RCR E3 ligase E2-Ubiquitin transthiolation intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.2737
Spacegroup name	H 3 2
Unit cell lengths	179.008, 179.008, 87.276
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.690 - 2.580
R-factor	0.1983
Rwork	0.195
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o6c 5egg 1ubq
RMSD bond length	0.007
RMSD bond angle	1.514
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.690	2.690
High resolution limit [Å]	2.580	2.580
Rmerge	0.103
Rmeas	0.106
Rpim	0.025
Number of reflections	16676	1868
<I/σ(I)>	20.7	0.9
Completeness [%]	98.4	91.4
Redundancy	17.6	9.1
CC(1/2)	0.999	0.434

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	292	0.85 M sodium citrate, 100 mM sodium chloride, 100 mM Tris-HCl pH 8.0