6T2K

Furano[2,3-d]prymidine amides as Notum inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9726
Spacegroup name	P 21 21 21
Unit cell lengths	59.620, 72.130, 78.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.388 - 1.380
R-factor	0.1889
Rwork	0.188
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r8p
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (dev_3488)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.390	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.079
Number of reflections	69891	3429
<I/σ(I)>	14.1
Completeness [%]	100.0
Redundancy	12.6
CC(1/2)	0.500	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	300	1.5M Ammonium sulfate 0.1 M Sodium citrate pH4.2