9S4Y

AcuB from Geobacillus stearothermophilus with Ap4A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	52.295, 96.954, 101.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.524 - 3.350
Rwork	0.229
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.849
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	50.000
High resolution limit [Å]	3.350	3.350
Number of reflections	7877	1393
<I/σ(I)>	8	2
Completeness [%]	100.0	100
Redundancy	12.7	12.6
CC(1/2)	0.990	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% PEG 20000, 100 mM MES pH 6.5, soaked over night in 10 mM Ap4A cryo: 10% PEG 20000, 15% PEG 400, 100 mM MES pH 6.5