5KH3

Crystal structure of fragment (3-(5-Chloro-1,3-benzothiazol-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	2016-06-06
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.700, 44.027, 55.895
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.610 - 1.600
R-factor	0.1588
Rwork	0.157
R-free	0.19070
Starting model (for MR)	pdbid 3C5K
RMSD bond length	0.016
RMSD bond angle	1.851
Data reduction software	XDS
Data scaling software	Aimless (0.5.26)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.610	29.890	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.064	0.025	0.417
Rmeas	0.070	0.028	0.454
Rpim	0.027	0.012	0.176
Total number of observations	93261	533	4449
Number of reflections	13820
<I/σ(I)>	21.8	61.3	4.7
Completeness [%]	100.0	98.4	100
Redundancy	6.7	4.9	6.5
CC(1/2)	0.999	0.999	0.917

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