8UF5

Catalytic domain of GtfB in complex with inhibitor G43

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 43 2 2
Unit cell lengths	149.777, 149.777, 304.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.350 - 2.500
R-factor	0.2007
Rwork	0.199
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.900	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.233	1.402
Rmeas	0.242	1.465
Rpim	0.066	0.423
Total number of observations	1571524
Number of reflections	119912	5836
<I/σ(I)>	11.8
Completeness [%]	100.0	100
Redundancy	13.1	11.8
CC(1/2)	0.995	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	2 M Ammonium sulfate, 0.1 M Bis-Tris, pH 5.5; apo crystals soaked 5-10 mins with inhibitor G43 (100 mM stock solution in DMSO; 1-2 mM final concentration)