5SAW

DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6%

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	2013-12-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	47.630, 61.640, 116.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.068 - 1.601
R-factor	0.2007
Rwork	0.199
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.024
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]	44.070	44.068	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.137	0.050	1.354
Rmeas	0.165	0.054	1.468
Total number of observations	322631
Number of reflections	45822	611	3282
<I/σ(I)>	9.33	28.85	1.47
Completeness [%]	99.6	99.2	97.5
Redundancy	7.03	6.111	6.672
CC(1/2)	0.997	0.997	0.560

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