5SAV

DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5%

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 21 21 21
Unit cell lengths	44.000, 62.560, 109.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.153 - 1.760
R-factor	0.1947
Rwork	0.193
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.118
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1539)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.150	41.153	1.810
High resolution limit [Å]	1.760	7.870	1.760
Rmerge	0.208	0.042	2.028
Rmeas	0.230	0.046	2.198
Total number of observations	199573
Number of reflections	30720	412	2222
<I/σ(I)>	6.74	27.78	0.89
Completeness [%]	99.9	98.6	100
Redundancy	6.55	5.527	6.74
CC(1/2)	0.994	0.998	0.288

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