6CEC

Crystal structure of fragment 3-(3-Methoxy-2-quinoxalinyl)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	2018-02-06
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.780, 43.840, 55.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.900 - 1.550
R-factor	0.1631
Rwork	0.162
R-free	0.18600
Starting model (for MR)	pdbid 5KH3
RMSD bond length	0.024
RMSD bond angle	1.742
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]	32.920	32.920	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.036	0.023	0.226
Rmeas	0.039	0.026	0.247
Rpim	0.015	0.011	0.098
Total number of observations	100667	588	4512
Number of reflections	15017	119	731
<I/σ(I)>	29.3	50.9	8.1
Completeness [%]	99.6	99.1	98.7
Redundancy	6.7	4.9	6.2
CC(1/2)	1.000	1.000	0.984

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