5SAU

DDR1, 3-[2-(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, 1.800A, P212121, Rfree=23.1%

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-31
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	62.514, 74.156, 75.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.050 - 1.800
R-factor	0.2008
Rwork	0.199
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.050	48.050	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.079	0.055	2.089
Rmeas	0.086	0.061	2.298
Total number of observations	214006
Number of reflections	33027	437	2320
<I/σ(I)>	11.61	29.63	0.8
Completeness [%]	99.7	98.2	96.3
Redundancy	6.48	5.368	5.709
CC(1/2)	0.998	0.996	0.327

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	7.6 mg/mL protein in 20mM HEPES/NaOH pH7.5, 5mM DTT, 5% glycerol, 0.1M NaCl mixed with reservoir consisting of 0.1M MES/NaOH pH 6.5, 0.2M KI, 25% PEG 4000