5SAX

DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form

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	2013-12-18
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	62.250, 73.760, 74.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.065 - 1.902
R-factor	0.2118
Rwork	0.209
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.109
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]	40.070	40.065	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.121	0.030	1.820
Rmeas	0.131	0.032	1.954
Total number of observations	196689
Number of reflections	27633	374	1989
<I/σ(I)>	10.88	38.23	1
Completeness [%]	99.9	98.7	99.9
Redundancy	7.118	5.93	7.608
CC(1/2)	0.999	1.000	0.406

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