2XH1

Crystal structure of human KAT II-inhibitor complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Spacegroup name	P 21 21 2
Unit cell lengths	98.323, 152.857, 60.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.040 - 2.100
R-factor	0.18929
Rwork	0.188
R-free	0.24123
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r2n
RMSD bond length	0.019
RMSD bond angle	1.795
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.120	0.400
Number of reflections	53172
<I/σ(I)>	5.1	1.8
Completeness [%]	100.0	100
Redundancy	6.9	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		pH 7.0