4MXX

Human Src A403T mutant bound to kinase inhibitor bosutinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	77
Detector technology	PIXEL
Collection date	2012-05-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.13
Spacegroup name	P 1
Unit cell lengths	41.780, 63.050, 73.770
Unit cell angles	79.47, 89.19, 90.02

Refinement procedure

Resolution	36.427 - 2.600
R-factor	0.2133
Rwork	0.206
R-free	0.27630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.142
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.000	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.121
Number of reflections	20894
<I/σ(I)>	5.6	0.487
Completeness [%]	91.8	92.5
Redundancy	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0-4% PEG 3350, 0.2M Ammonium acetate, 0.1M Hepes pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K