6FER

Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

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	2015-12-13
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	70.910, 155.790, 355.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.963 - 2.870
R-factor	0.2043
Rwork	0.200
R-free	0.28680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.079
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11_2558)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	177.990	177.990	2.940
High resolution limit [Å]	2.870	12.840	2.870
Rmerge	0.317	0.035	2.486
Rmeas	0.344	0.038	2.700
Number of reflections	91417	1164	6693
<I/σ(I)>	6.38	35.47	0.69
Completeness [%]	99.9	96.4	99.7
Redundancy	6.71
CC(1/2)	0.986	0.999	0.294

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	12.6 mg/mL protein in 20mM Tris/HCl pH7.5, 0.2M NaCl, 2mM TCEP, 0.02% NaN3, 50microM target ligand mixed 1:1 in 200 nL with 1M Na citrate ; 0.1M HEPES/NaOH pH7.0