6CEF

Crystal structure of fragment 3-(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	2015-12-17
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.700, 44.210, 56.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.730 - 1.800
R-factor	0.1515
Rwork	0.150
R-free	0.18090
Starting model (for MR)	pdbid 5KH3
RMSD bond length	0.020
RMSD bond angle	1.840
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]	34.710	34.710	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.042	0.024	0.143
Rmeas	0.045	0.026	0.154
Rpim	0.017	0.011	0.056
Total number of observations	67104	503	3940
Number of reflections	9350	97	534
<I/σ(I)>	38.4	77.9	13.2
Completeness [%]	95.5	98.9	91.1
Redundancy	7.2	5.2	7.4
CC(1/2)	1.000	1.000	0.993

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