5WBN

Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-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	2015-12-17
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.850, 43.740, 55.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.440 - 1.640
R-factor	0.1336
Rwork	0.132
R-free	0.16750
RMSD bond length	0.016
RMSD bond angle	1.697
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.620	32.620	1.730
High resolution limit [Å]	1.640	7.560	1.690
Rmerge	0.089	0.024	0.361
Rmeas	0.097	0.026	0.392
Rpim	0.037	0.011	0.150
Total number of observations	80148
Number of reflections	11842
<I/σ(I)>	21.2
Completeness [%]	100.0	98.9	100
Redundancy	6.8	5.5	6.6
CC(1/2)	0.998	1.000	0.932

Crystallization Conditions

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