7K5J

Structure of an E1-E2-ubiquitin thioester mimetic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	108
Detector technology	PIXEL
Collection date	2018-02-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	95.181, 272.917, 258.342
Unit cell angles	90.00, 94.59, 90.00

Refinement procedure

Resolution	136.460 - 3.420
R-factor	0.2032
Rwork	0.203
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nya
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	187.298	187.298	3.620
High resolution limit [Å]	3.420	10.860	3.430
Rmerge		0.150	2.125
Rmeas	0.308	0.160	2.290
Rpim	0.084	0.044	0.612
Total number of observations		69221	353739
Number of reflections	175210	5628	25582
<I/σ(I)>	9	34.4	1.6
Completeness [%]	99.8	99.3	100
Redundancy	13.5	12.3	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.91	291	0.2 M NH4Ac, pH 6.91, 20% PEG3350, 0.02% (+/-)-2-Methyl-2,4-pentanediol, 0.02% 1,2,3,-Heptanetriol, 0.02% Diethylenetriaminepentakis (methylphosphonic acid), 0.02% D-Sorbitol, 0.02% Glycerol, 0.002 M HEPES sodium pH 6.8