6BSD

DDR1 bound to Dasatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	61.669, 72.342, 74.656
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.545 - 2.606
R-factor	0.1858
Rwork	0.178
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bkj
RMSD bond length	0.009
RMSD bond angle	1.162
Data reduction software	HKL-2000
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.600	2.699
High resolution limit [Å]	2.606	2.606
Rmerge	0.174
Number of reflections	10658	1024
<I/σ(I)>	13.3
Completeness [%]	99.8	98
Redundancy	13.2	8
CC(1/2)	0.946	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	18% PEG 3350 and 0.1 M Bis-Tris pH 5.5