7WF5

c-Src in complex with ponatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	41.927, 63.632, 74.505
Unit cell angles	79.14, 89.50, 88.80

Refinement procedure

Resolution	30.909 - 1.798
R-factor	0.1629
Rwork	0.162
R-free	0.18260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oiq
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.798	1.798
Rmerge	0.087	0.858
Rmeas	0.101
Rpim	0.051	0.512
Number of reflections	68050	3354
<I/σ(I)>	23.23
Completeness [%]	96.8	95.9
Redundancy	3.8	3.7
CC(1/2)		0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M MES (pH 6.4), 50mM sodium acetate, 10mM MgCl2, 2% glycerol, 8% PEG 4000