6YSK

1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum

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	2020-02-16
Detector	DECTRIS EIGER2 X 500K
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	59.940, 71.900, 78.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.210
R-factor	0.1957
Rwork	0.195
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r8p
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.940	60.010	1.230
High resolution limit [Å]	1.210	3.280	1.210
Rmeas	0.080	0.045	3.113
Rpim	0.022	0.012	0.925
Total number of observations	1362908	69808	56111
Number of reflections	103841	5534	5124
<I/σ(I)>	13.1	48.7	0.7
Completeness [%]	100.0	100	100
Redundancy	13.1	12.6	11

Crystallization Conditions

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