8G45

Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with SGC-UBD253 chemical probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	40.610, 44.910, 55.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.960 - 1.620
R-factor	0.16162
Rwork	0.160
R-free	0.19036
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.671
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.700	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.061	0.586
Rmeas	0.066	0.629
Rpim	0.024	0.227
Total number of observations	95583	4881
Number of reflections	13460	652
<I/σ(I)>	14.6	3.4
Completeness [%]	99.7
Redundancy	7.1	7.5
CC(1/2)	0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	2 M sodium formate, 0.2 M sodium acetate pH4.6, 5 % ethylene glycol