5KH9

Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in 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	2015-10-02
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 - 1.070
R-factor	0.1363
Rwork	0.136
R-free	0.15030
Starting model (for MR)	pdbid 3C5K
RMSD bond length	0.015
RMSD bond angle	1.615
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]	34.810	34.810	1.100
High resolution limit [Å]	1.070	4.790	1.070
Rmerge	0.062	0.041	0.957
Rmeas	0.069
Rpim	0.028
Total number of observations	256160
Number of reflections	46238
<I/σ(I)>	13.5	45	1.1
Completeness [%]	99.4	99.8	96.6
Redundancy	5.5	5.6	3.1
CC(1/2)	0.999

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