7B3F

Notum S232A in complex with ARUK3003718

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	2020-11-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	60.305, 71.256, 78.296
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.780 - 1.390
R-factor	0.191
Rwork	0.190
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7agr
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.780	1.410
High resolution limit [Å]	1.390	1.390
Number of reflections	68561	3349
<I/σ(I)>	11.7
Completeness [%]	100.0
Redundancy	13
CC(1/2)	1.000	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4.2	296	1.5 M Ammonium Sulphate 0.1 M Sodium Citrate