2V5X

Crystal structure of HDAC8-inhibitor complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	84.298, 98.694, 110.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.250
R-factor	0.198
Rwork	0.196
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w22
RMSD bond length	0.013
RMSD bond angle	1.420
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.530	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.090	0.600
Number of reflections	44426
<I/σ(I)>	16.8	3.1
Completeness [%]	98.7	98.1
Redundancy	6.3	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			HDAC8 POINT MUTANT Y306F, IN 50 MM TRIS-HCL PH 8.0, 5% GLYCEROL, 1 MM DTT, 150 MM KCL, WAS CONCENTRATED TO 217 UM, RESPECTIVELY. Y306F-HDAC8 PLUS 15 MOLAR EXCESSES OF SUBSTRATE, WAS CRYSTALLIZED AT RT BY THE HANGING-DROP METHOD IN 50 MM TRIS-HCL PH 8.0, 50 MM MGCL2, 10% PEG 4,000, 2 MM TRI(2-CARBOXYETHYL)PHOSPHIN (TCEP) AND 30 MM GLYCYL-GLYCYL-GLYCINE.