5SB1

DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4%

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	2014-10-04
Detector	PSI PILATUS 6M
Wavelength(s)	1.000020
Spacegroup name	P 21 21 21
Unit cell lengths	62.102, 74.248, 76.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.636 - 1.530
R-factor	0.1902
Rwork	0.189
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.047
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1803)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.640	47.636	1.570
High resolution limit [Å]	1.530	6.840	1.530
Rmerge	0.052	0.026	1.979
Rmeas	0.057	0.029	2.152
Total number of observations	355958
Number of reflections	54222	707	3945
<I/σ(I)>	14.19	49.74	0.9
Completeness [%]	99.9	99	99.7
Redundancy	6.6	5.557	6.473
CC(1/2)	0.999	0.998	0.407

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	11.4 mg/mL protein in 20mM HEPES/NaOH pH7.5, 5mM DTT, 5% glycerol, 0.1M NaCl mixed with reservoir consisting of 0.1M MES pH 6.0, 0.1M MgChloride, 8% PEG 6000