5SB2

DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2%

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	2015-02-03
Detector	PSI PILATUS 6M
Wavelength(s)	0.999920
Spacegroup name	P 21 21 21
Unit cell lengths	61.160, 68.462, 75.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.573 - 1.600
R-factor	0.2087
Rwork	0.207
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.023
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev-1931_1803)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.570	47.573	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.069	0.025	1.745
Rmeas	0.074	0.028	1.892
Total number of observations	276120
Number of reflections	42614	564	3100
<I/σ(I)>	11.42	43.49	0.95
Completeness [%]	99.8	98.9	100
Redundancy	6.54	5.42	6.667
CC(1/2)	0.999	1.000	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	11.5 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