8AIM

Ugi-2 SAUNG complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	289.15
Detector technology	PIXEL
Collection date	2019-10-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.980
Spacegroup name	C 2 2 21
Unit cell lengths	137.652, 142.816, 82.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.920 - 2.600
Rwork	0.202
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wdg 1udi
RMSD bond length	0.007
RMSD bond angle	1.469
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.920	2.720
High resolution limit [Å]	2.600	2.600
Number of reflections	25462	3052
<I/σ(I)>	1.62
Completeness [%]	100.0
Redundancy	1.9
CC(1/2)	0.980	0.528

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1 M HEPES, pH 7.5, 70% v/v MPD