7OTE

Src Kinase Domain in complex with ponatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-10-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	42.153, 124.631, 63.591
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	63.590 - 2.490
R-factor	0.1793
Rwork	0.175
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3el8
RMSD bond length	0.012
RMSD bond angle	1.757
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.590	8.940
High resolution limit [Å]	2.490	2.490
Rmerge	0.180	0.041
Rmeas	0.225
Number of reflections	21420	20255
<I/σ(I)>	5.1
Completeness [%]	85.2
Redundancy	2.5
CC(1/2)	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	Tris 20 mM pH 8, 150 mM Sodium chloride, 1 mM DTT, 2-propanol and PEG 4.000