8S33

Malic semialdehyde dehydrogenase (MSA-DH) from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03322
Spacegroup name	P 21 21 21
Unit cell lengths	115.966, 194.288, 454.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.800 - 2.590
R-factor	0.1812
Rwork	0.180
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.459
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.800	2.730
High resolution limit [Å]	2.590	2.590
Rmerge	0.150	1.256
Rmeas	0.156	1.311
Rpim	0.044	0.372
Total number of observations	3968854	560339
Number of reflections	316761	46011
<I/σ(I)>	10.7	2.4
Completeness [%]	99.5
Redundancy	12.5	12.2
CC(1/2)	0.998	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.3	298	Jena Bioscience Pi-PEG screen condition G8: 34.3 % (w/v) PEG 550 monomethyl ether, 2.9 % (w/v) PEG 300, 50 mM HEPES/NaOH pH 7.3 Additive: 7 mM D-malate