9UBB

The structure of the AglA_K225E-Arg complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	48.000, 73.310, 74.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.820 - 1.410
R-factor	0.1773
Rwork	0.176
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.820	1.450
High resolution limit [Å]	1.410	1.410
Number of reflections	51662	3617
<I/σ(I)>	13.04
Completeness [%]	100.0
Redundancy	12.9
CC(1/2)	0.999	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.05 M Magnesium Chloride Hexahydrate, 0.1 M HEPES (pH 7.5) and 30% PEG 550 MME