6QH3

Catalytic domain of the human ubiquitin-conjugating enzyme UBE2S C118M

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	P 65
Unit cell lengths	84.619, 84.619, 87.832
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.309 - 2.900
R-factor	0.187
Rwork	0.184
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zdn
RMSD bond length	0.003
RMSD bond angle	0.704
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11_2567: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.309	3.004
High resolution limit [Å]	2.900	2.900
Rmerge	0.026	0.173
Rmeas	0.037	0.244
Rpim	0.026	0.173
Number of reflections	7984	795
<I/σ(I)>	21.4	4.19
Completeness [%]	99.9	100
Redundancy	2	2
CC(1/2)	0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M magnesium chloride, 0.1 M hepes pH 7.5, 25% PEG 3350