5KH7

Crystal structure of fragment (3-[6-Oxo-3-(3-pyridinyl)-1(6H)-pyridazinyl]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	2016-05-18
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.719, 43.776, 55.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.470 - 1.700
R-factor	0.1479
Rwork	0.146
R-free	0.18270
Starting model (for MR)	pdbid 3C5K
RMSD bond length	0.012
RMSD bond angle	1.489
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.470	27.960	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.030	0.020	0.093
Rmeas	0.033	0.022	0.101
Rpim	0.012	0.009	0.039
Total number of observations	91630	524	4366
Number of reflections	13752
<I/σ(I)>	43.5	71.8	18.2
Completeness [%]	99.9	97	99.6
Redundancy	6.7	4.9	6.4
CC(1/2)	1.000	0.999	0.995

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