6FIO

DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7%

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	2015-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 65 2 2
Unit cell lengths	111.908, 111.908, 113.288
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.458 - 1.990
R-factor	0.217
Rwork	0.214
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.007
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.460	2.090
High resolution limit [Å]	1.990	1.990
Rmerge	0.236	1.062
Rmeas	0.327	0.029
Total number of observations	557871
Number of reflections	29121	411
<I/σ(I)>	8.65	0.47
Completeness [%]	99.3	98.6
Redundancy	19.09	18.38
CC(1/2)	0.999	1.000

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