5SAY

DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7%

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	2013-12-12
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	45.690, 119.590, 61.890
Unit cell angles	90.00, 94.92, 90.00

Refinement procedure

Resolution	45.522 - 2.190
R-factor	0.2057
Rwork	0.202
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.257
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1589)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.520	45.522	2.250
High resolution limit [Å]	2.190	9.790	2.190
Rmerge	0.213	0.049	1.460
Rmeas	0.261	0.058	1.746
Total number of observations	116317
Number of reflections	34031	402	2528
<I/σ(I)>	4.68	19.89	0.81
Completeness [%]	99.8	98.3	99.4
Redundancy	3.45	3.353	3.291
CC(1/2)	0.979	0.993	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	9.2 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