5EF8

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with panobinostat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2015-09-16
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 2
Unit cell lengths	65.168, 140.396, 91.856
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.708 - 2.600
R-factor	0.1909
Rwork	0.189
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eek
RMSD bond length	0.002
RMSD bond angle	0.713
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.790
High resolution limit [Å]	2.600	2.600
Rmerge	0.217	0.699
Number of reflections	26544
<I/σ(I)>	8.3	1.6
Completeness [%]	99.4	95.6
Redundancy	6.9	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M MES, pH 6.5, 12% PEG20000