4GEB

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
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	85.616, 114.682, 116.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.340 - 2.150
R-factor	0.1663
Rwork	0.165
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ue8
RMSD bond length	0.010
RMSD bond angle	1.140
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]	116.523	116.523	2.260
High resolution limit [Å]	2.147	6.790	2.150
Rmerge		0.047	0.498
Total number of observations		14403	19648
Number of reflections	62519
<I/σ(I)>	11.4	13	1.5
Completeness [%]	98.7	99.8	91.1
Redundancy	5.8	6.5	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1