6T2H

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9726
Spacegroup name	P 21 21 21
Unit cell lengths	59.720, 71.890, 78.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.692 - 1.410
R-factor	0.1775
Rwork	0.176
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r8p
RMSD bond length	0.010
RMSD bond angle	1.134
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (dev_2645)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.250	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.087
Number of reflections	72713	3260
<I/σ(I)>	35.3
Completeness [%]	99.6
Redundancy	12.4
CC(1/2)	0.570	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4.2	300	1.5M Ammonium sulfate 0.1 M Sodium citrate pH4.2