6LKE

in meso full-length rat KMO in complex with an inhibitor identified via DNA-encoded chemical library screening

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	161.510, 63.420, 152.660
Unit cell angles	90.00, 113.43, 90.00

Refinement procedure

Resolution	140.070 - 3.000
R-factor	0.2206
Rwork	0.218
R-free	0.27040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j33
RMSD bond length	0.012
RMSD bond angle	1.722
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	140.070	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.830	9.660
Number of reflections	28794	1138
<I/σ(I)>	8.35	1.2
Completeness [%]	99.0	99.9
Redundancy	27.1	26.8
CC(1/2)	0.985	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	0.04-0.05 M sodium citrate pH 6.5 or 0.04 M Bis-Tris pH 6.5, 0.05-0.06 M Tris-Cl pH 7.0, 0.12-0.43 M lithium sulfate, 34-46 % PEG400