8BSQ

Notum Inhibitor ARUK3006561

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9227
Spacegroup name	P 21 21 21
Unit cell lengths	60.076, 71.795, 78.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.730 - 1.450
R-factor	0.193
Rwork	0.193
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.849
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.700	1.470
High resolution limit [Å]	1.450	1.450
Number of reflections	60886	2999
<I/σ(I)>	17.8
Completeness [%]	100.0
Redundancy	13.5
CC(1/2)	1.000	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	296	1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2