6MG5

Structure of full-length human lambda-6A light chain JTO in complex with coumarin 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-04-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	64.070, 84.219, 96.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.090 - 1.800
R-factor	0.207
Rwork	0.204
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.401
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.100	1.850
High resolution limit [Å]	1.800	1.800
Rpim	0.051	0.760
Number of reflections	47842	3416
<I/σ(I)>	9.5	1
Completeness [%]	98.0	95.9
Redundancy	5.2	5
CC(1/2)	1.000	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	Crystals of JTO-FL were grown via sitting-drop vapor diffusion using a crystallization buffer consisting of 20% PEG 3350 and 0.2 M NH4H2PO4 at 23 degrees C. Both diamond-shaped and plate-shaped crystals were generated in the same drop using these conditions, but only the plate-shaped crystals produced usable diffraction data. To generate JTO-FL:ligand complexes, crystals of apo JTO-FL were soaked with a tenfold molar excess of ligand for 10 days. Crystals were harvested and immediately flash cooled in liquid nitrogen.