6FEX

DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4%

Replaces:  6FIM

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	2017-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	40.834, 61.750, 63.072
Unit cell angles	90.00, 106.51, 90.00

Refinement procedure

Resolution	60.472 - 1.291
R-factor	0.1392
Rwork	0.137
R-free	0.17370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.101
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12rc1_2801)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.750	1.420
High resolution limit [Å]	1.330	1.330
Rmerge	0.071	0.747
Rmeas	0.083	0.032
Total number of observations	252733
Number of reflections	67043	810
<I/σ(I)>	8.35	1.05
Completeness [%]	97.2	94.4
Redundancy	3.71	3.46
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	11.3 mg/mL protein in 20mM HEPES/NaOH pH7.5, 5mM DTT, 5% glycerol, 0.1M NaCl mixed 1.3:1 with 90mM MES/NaOH pH6.5, 0.18M potassium iodide, 0.2M Li2SO4, 22.5% PEG 4K