6CEE

Crystal structure of fragment 3-(1-Methyl-2-oxo-1,2-dihydroquinoxalin-3-yl)propionic 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	40.720, 44.110, 55.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.550
R-factor	0.1538
Rwork	0.153
R-free	0.16940
Starting model (for MR)	pdbid 5KH3
RMSD bond length	0.015
RMSD bond angle	1.675
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]	30.000	29.920	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.037	0.021	0.231
Rmeas	0.040	0.024	0.253
Rpim	0.015	0.010	0.102
Total number of observations	101184	590	4630
Number of reflections	15166	113	766
<I/σ(I)>	40.5	102.1	8.1
Completeness [%]	100.0	98.2	100
Redundancy	6.7	5.2	6
CC(1/2)	1.000	1.000	0.967

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