4TWP

The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib

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	PIXEL
Collection date	2014-03-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 2 21 21
Unit cell lengths	56.818, 113.801, 131.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.137 - 2.400
R-factor	0.2132
Rwork	0.212
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.126
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.957	65.582	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.017	0.624
Rmeas	0.066
Rpim	0.026	0.009	0.277
Total number of observations	220382	6766	33362
Number of reflections	34049
<I/σ(I)>	22.7	67.3	3.3
Completeness [%]	99.9	99.3	100
Redundancy	6.5	5.6	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	286.15	0.1 M HEPES (pH 7.00) 15.0 %w/v PEG 3350 0.01 M Magnesium chloride hexahydrate 0.0050 M Nickel(II) chloride hexahydrate 5.0 %v/v Glycerol