8FG8

Catalytic domain of GtfB in complex with inhibitor 2-[(2,4,5-Trihydroxyphenyl)methylidene]-1-benzofuran-3-one

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	2019-08-13
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.0000
Spacegroup name	P 43 2 2
Unit cell lengths	150.455, 150.455, 304.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.040 - 2.350
R-factor	0.20675
Rwork	0.205
R-free	0.23255
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3aie
RMSD bond length	0.005
RMSD bond angle	1.368
Data reduction software	XDS (Version Mar 15, 2019)
Data scaling software	Aimless
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.250	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.191
Rmeas	0.202
Rpim	0.065	0.712
Total number of observations	1293084
Number of reflections	142674	7062
<I/σ(I)>	8.1
Completeness [%]	98.5
Redundancy	9.1	9.3
CC(1/2)	0.995	0.350

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, apo- crystals soaked 5-10 mins with inhibitor HA5 (20 mM aqueous stock solution; 1-2 mM final concentration)