6CE8

Crystal structure of fragment 2-(Benzo[d]thiazol-2-yl)acetic 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	2017-08-24
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.660, 44.410, 55.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.760 - 1.550
R-factor	0.1487
Rwork	0.148
R-free	0.16800
Starting model (for MR)	pdbid 5KH3
RMSD bond length	0.014
RMSD bond angle	1.682
Data reduction software	xia2
Data scaling software	Aimless (0.5.32)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.760	34.760	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.030	0.022	0.154
Rmeas	0.033	0.024	0.169
Rpim	0.013	0.010	0.068
Total number of observations	102030	604	4474
Number of reflections	15211	116	735
<I/σ(I)>	48.5	105	12.2
Completeness [%]	99.9	99.4	100
Redundancy	6.7	5.2	6.1
CC(1/2)	1.000	1.000	0.988

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