5WPB

Crystal structure of fragment 3-(3-(pyridin-2-ylmethoxy)quinoxalin-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	2016-07-07
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.850, 43.740, 55.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.850 - 1.550
R-factor	0.1437
Rwork	0.143
R-free	0.16210
RMSD bond length	0.012
RMSD bond angle	1.541
Data scaling software	xia2
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.850	29.850	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.025	0.021	0.083
Rmeas	0.027	0.023	0.091
Rpim	0.010	0.009	0.036
Total number of observations	100583
Number of reflections	14896	111	706
<I/σ(I)>	69.9
Completeness [%]	99.2	97.9	95.6
Redundancy	6.8	5.3	6.4
CC(1/2)	1.000	1.000	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	2M Na-formate, 0.2M Na-acetate pH4.6, 5% ethylene glycol