7DXL

Fragment-based Lead Discovery of Indazole-based Compounds as AXL Kinase Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	68.056, 90.938, 101.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.060 - 3.146
R-factor	0.2593
Rwork	0.255
R-free	0.30170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5td2
RMSD bond length	0.002
RMSD bond angle	0.471
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.060	48.060	3.360
High resolution limit [Å]	3.146	8.900	3.150
Rmerge	0.223	0.071	0.617
Rmeas	0.242	0.078	0.672
Rpim	0.094	0.032	0.264
Total number of observations		3511	12620
Number of reflections	11484	581	2011
<I/σ(I)>	4.9	11	2.1
Completeness [%]	99.7	99.5	98.8
Redundancy	6.6	6	6.3
CC(1/2)	0.987	0.995	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	286	0.2 M calcium chloride, 0.1 M HEPES pH 7.0, 20% w/v Polyethylene glycol 6000