8G44

Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(benzylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2017-09-27
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.950, 44.430, 56.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.080 - 1.550
R-factor	0.16565
Rwork	0.164
R-free	0.19314
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.963
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.080	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.048	0.265
Rmeas	0.052	0.289
Rpim	0.020	0.115
Total number of observations	100957	4324
Number of reflections	15042	696
<I/σ(I)>	28.2	7.9
Completeness [%]	97.9
Redundancy	6.7	6.2
CC(1/2)	0.999	0.964

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