4ZOG

VX-680/MK-0457 binds to human ABL1 also in inactive DFG conformations.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.91705
Spacegroup name	P 21 21 2
Unit cell lengths	105.937, 132.425, 56.551
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.002 - 2.300
R-factor	0.1867
Rwork	0.184
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g2h
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	XDS (July 4, 2012)
Data scaling software	Aimless (0.1.28)
Phasing software	PHASER (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.100	0.784
Number of reflections	36095
<I/σ(I)>	12	1.9
Completeness [%]	99.8	99.7
Redundancy	4.09	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	277	PEG MME2000 (31% w/v), MES (100 mM, pH 6.5) and sodium acetate (260mM).