9AU3

Crystal structure of GenB2 in complex with G418

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977180
Spacegroup name	C 2 2 21
Unit cell lengths	75.142, 103.052, 104.133
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.180 - 1.350
R-factor	0.1401
Rwork	0.140
R-free	0.16620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.180	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.095	2.791
Rmeas	0.099	2.922
Rpim	0.027	0.853
Total number of observations	1166214	49002
Number of reflections	88843	4306
<I/σ(I)>	13.2	0.9
Completeness [%]	99.9
Redundancy	13.1	11.4
CC(1/2)	0.999	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	50 mM 3-morpholinopropane-1-sulfonic acid (MOPS) pH 6.5, 40 mM potassium bromide and 44.6% PEG 4000