9S52

AcuB from Geobacillus stearothermophilus with AMP

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	2024-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	52.686, 96.414, 101.867
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.254 - 2.300
Rwork	0.200
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.747
Data reduction software	XDS (VERSION Jun 30, 2024)
Data scaling software	XSCALE (VERSION 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	2.490
High resolution limit [Å]	2.300	2.300
Number of reflections	23740	5002
<I/σ(I)>	11.7	2
Completeness [%]	100.0	100
Redundancy	12.9	13.6
CC(1/2)	0.996	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% PEG 20000, 100 mM MES pH 6.5, soaked 30 min in 10 mM AMP cryo: 10% PEG 20000, 15% PEG 400, 100 mM MES pH 6.5