9S4X

AcuB from Geobacillus stearothermophilus with ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.05960
Spacegroup name	P 21 21 21
Unit cell lengths	52.486, 96.492, 101.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.293 - 2.760
Rwork	0.183
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.755
Data reduction software	XDS (VERSION Jan 19, 2025)
Data scaling software	XSCALE (VERSION Jan 19, 2025)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.020
High resolution limit [Å]	2.760	2.760
Number of reflections	26470	6233
<I/σ(I)>	12.8	2.8
Completeness [%]	99.5	99.3
Redundancy	6.9	6.8
CC(1/2)	0.998	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% PEG 20000, 100 mM MES pH 6.5, soaked in 10 mM ADP cryo: 10% PEG 20000, 15% PEG 400, 100 mM MES pH 6.5