6CE6

Structure of HDAC6 zinc-finger ubiquitin binding domain soaked with 3,3'-(benzo[1,2-d:5,4-d']bis(thiazole)-2,6-diyl)dipropionic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-11
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.600, 45.320, 55.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.000 - 1.600
R-factor	0.1728
Rwork	0.172
R-free	0.19610
Starting model (for MR)	pdbid 5KH3
RMSD bond length	0.014
RMSD bond angle	1.739
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]	32.830	32.830	1.630
High resolution limit [Å]	1.600	8.620	1.600
Rmerge	0.050	0.028	0.236
Rmeas	0.054	0.031	0.255
Rpim	0.020	0.013	0.094
Total number of observations	95123	590	4621
Number of reflections	13611	119	648
<I/σ(I)>	25.7	46.6	8.1
Completeness [%]	96.5	99.1	92.5
Redundancy	7	5	7.1
CC(1/2)	0.999	0.999	0.973

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