8ARJ

Anaplastic Lymphoma Kinase with a novel carboline inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9159
Spacegroup name	P 21 21 21
Unit cell lengths	51.714, 56.593, 103.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.281 - 1.645
Rwork	0.197
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cli
RMSD bond length	0.007
RMSD bond angle	1.536
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.281	1.821
High resolution limit [Å]	1.645	1.645
Rmerge	0.069	1.287
Rmeas	0.076	1.416
Rpim	0.030	0.583
Number of reflections	26023	1302
<I/σ(I)>	12.7	1.6
Completeness [%]	94.0	58.7
Redundancy	6.3	5.7
CC(1/2)	0.999	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		286	0.15 M ammonium sulphate, 9-10.5% monomethyl ether poly (ethylene glycol) (MW 5000), and 0.1 M MES buffer pH 5.3 - 5.6