5TF5

CRYSTAL STRUCTURE OF HUMAN KAT-2 IN COMPLEX WITH A REVERSIBLE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	88.883, 99.275, 107.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.126 - 1.807
R-factor	0.2198
Rwork	0.219
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eun
RMSD bond length	0.006
RMSD bond angle	0.843
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: 2015))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.126	1.872
High resolution limit [Å]	1.807	1.807
Rmerge	0.057	0.333
Number of reflections	87159
<I/σ(I)>	9.74	1.46
Completeness [%]	98.0	94
Redundancy	2	2
CC(1/2)	0.980	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Protein (1 uL) at a concentration of 7 mg/mL were mixed with an equal volume of a reservoir solution containing 200 mM NaCl, 0.1M NaCitrate pH 5.6, 24% PEG4K, 1.5mM DDT and equilibrated against 1 mL of a reservoir solution at 293 K.