6CED

Crystal structure of fragment 3-(3-Methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-18
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.720, 44.430, 55.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.740 - 1.700
R-factor	0.1547
Rwork	0.153
R-free	0.19080
Starting model (for MR)	pdbid 5KH3
RMSD bond length	0.022
RMSD bond angle	1.785
Data reduction software	xia2
Data scaling software	Aimless (0.6.2)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.740	34.740	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.034	0.020	0.225
Rmeas	0.037	0.023	0.255
Rpim	0.014	0.009	0.116
Total number of observations	76686	513	2466
Number of reflections	11530	99	557
<I/σ(I)>	38.8	96	6.6
Completeness [%]	99.5	99.6	96.4
Redundancy	6.7	5.2	4.4
CC(1/2)	1.000	1.000	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	2 M Na-formate, 0.2 M Na-acetate pH4.6, 5 % ethylene glycol