9GN6

Crystal Structure of Deacetylase (HdaH) from Klebsiella pneumoniae subsp. ozaenae in complex with the inhibitor SAHA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000000
Spacegroup name	I 2 3
Unit cell lengths	146.206, 146.206, 146.206
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.277 - 1.950
Rwork	0.137
R-free	0.17560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.962
Data reduction software	XDS (Mar 15, 2019 BUILT=20190315)
Data scaling software	XDS (Mar 15, 2019 BUILT=20190315)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.020
Rmeas	0.028	0.844
Rpim	0.020	0.597
Number of reflections	37885	2642
<I/σ(I)>	16.3	1.3
Completeness [%]	100.0	100
Redundancy	1.9	2
CC(1/2)	1.000	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	2% (w/v) PEG 8000, 10% (v/v) glycerol and 0.5M KCl