9S4V

AcuB from Bacillus subtilis with AMP and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 2 21
Unit cell lengths	67.305, 79.779, 153.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.790 - 2.640
Rwork	0.207
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.359
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	XSCALE (Jun 30, 2023)
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	2.770
High resolution limit [Å]	2.640	2.640
Rmeas	0.145	2.602
Rpim	0.063	0.800
Number of reflections	24477	3021
<I/σ(I)>	10	1.1
Completeness [%]	97.4	99.2
Redundancy	10	10.3
CC(1/2)	0.998	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	protein (13 mg/mL, with 1 mM AMP) + 5% MPD, 5% ethanol, 100 mM HEPES pH 7.5, cryo: 20% MPD, 5% ethanol, 100 mM HEPES pH 7.5