8JVD

Identification of small-molecule binding sites of a ubiquitin-conjugating enzyme-UBE2T through fragment-based screening

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95373
Spacegroup name	P 43 21 2
Unit cell lengths	54.636, 54.636, 182.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.891 - 1.696
R-factor	0.2293
Rwork	0.228
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.242
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.891	1.730
High resolution limit [Å]	1.690	1.700
Rmerge	0.056	1.461
Rmeas	0.057	0.015
Rpim	0.011	0.296
Total number of observations		38385
Number of reflections	31816	1569
<I/σ(I)>	23.5	1.6
Completeness [%]	99.8
Redundancy	20	24.5
CC(1/2)	1.000	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	3.5M sodium formate pH 7.0