9S4W

AcuB from Geobacillus stearothermophilus without nucleotide

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	2025-05-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0596
Spacegroup name	P 21 21 21
Unit cell lengths	45.618, 96.777, 98.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.435 - 2.000
Rwork	0.191
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.910
Data reduction software	XDS (Jun 30, 2024)
Data scaling software	XSCALE (Jun 30, 2024)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	2.000	2.000
Rmeas	0.113	1.224
Rpim	0.031	0.338
Number of reflections	30440	2219
<I/σ(I)>	20.7	2.8
Completeness [%]	100.0	100
Redundancy	13.1	12.8
CC(1/2)	0.999	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	4041A1 10% PEG 20000, 100 mM MES pH 6.5, cryo: 10% PEG 20000, 15% PEG 400, 100 mM MES pH 6.5