4GDY

Kynurenine Aminotransferase II inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	116.457, 116.457, 115.211
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	100.850 - 2.890
R-factor	0.1744
Rwork	0.171
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ue8
RMSD bond length	0.010
RMSD bond angle	1.220
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.9.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.211	115.211	3.050
High resolution limit [Å]	2.890	9.150	2.890
Rmerge		0.039	0.495
Total number of observations		6825	32885
Number of reflections	20593
<I/σ(I)>	17.4	15.6	1.4
Completeness [%]	100.0	99.7	100
Redundancy	10.5	9.4	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1