4GE4

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 32 2 1
Unit cell lengths	111.944, 111.944, 137.508
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.840 - 2.410
R-factor	0.1881
Rwork	0.187
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ue8
RMSD bond length	0.009
RMSD bond angle	1.180
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]	137.508	137.508	2.540
High resolution limit [Å]	2.405	7.610	2.400
Rmerge		0.033	0.497
Total number of observations		12769	63123
Number of reflections	39279
<I/σ(I)>	23.7	17.9	1.5
Completeness [%]	100.0	99.4	100
Redundancy	10.9	9.4	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1