7ZLL

Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with the 5-[(morpholin-4-yl)methyl]quinolin-8-ol inhibitor

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	2020-02-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	H 3
Unit cell lengths	118.858, 118.858, 68.551
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.710 - 1.649
R-factor	0.2103
Rwork	0.209
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fsn
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS (VERSION Jan 10, 2022)
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP (11.7.03)
Refinement software	BUSTER (2.10.4 (3-FEB-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.158	1.744
High resolution limit [Å]	1.649	1.649
Rmerge	0.046	1.596
Rmeas	0.048	1.665
Rpim	0.015	0.507
Number of reflections	38495	1925
<I/σ(I)>	20.8	1.3
Completeness [%]	88.4	28.7
Redundancy	10.5	10.9
CC(1/2)	1.000	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.06M Divalents, 0.1 M Buffer System 1, 30% v/v Precipitant Mix 1 (Morpheus screen condition 1-1), 10 mM 5-[(morpholin-4-yl)methyl]quinolin-8-ol in DMSO