5B8D

Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	41.434, 44.157, 56.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.800 - 1.050
R-factor	0.1291
Rwork	0.128
R-free	0.14640
Starting model (for MR)	pdbid 3C5K
RMSD bond length	0.016
RMSD bond angle	1.504
Data reduction software	XDS
Data scaling software	Aimless (0.5.26)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.800	33.420	1.070
High resolution limit [Å]	1.050	5.760	1.050
Rmerge	0.058	0.036	0.893
Rmeas	0.064	0.040	1.125
Rpim	0.026	0.016	0.672
Total number of observations	257744	2071	4539
Number of reflections	47523
<I/σ(I)>	14.6	49.7	1
Completeness [%]	97.4	99.6	79.1
Redundancy	5.4	5.7	2.4
CC(1/2)	0.999	0.997	0.478

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