7TCM

Crystal Structure of aspartate-semialdehyde dehydrogenase from Acinetobacter baumannii in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-11-21
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	82.950, 53.210, 87.330
Unit cell angles	90.00, 102.36, 90.00

Refinement procedure

Resolution	45.150 - 1.950
R-factor	0.1528
Rwork	0.152
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure pdb entry 7SKB
RMSD bond length	0.007
RMSD bond angle	0.822
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20-4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.043	0.030	0.191
Rmeas	0.050	0.036	0.249
Number of reflections	53292	656	3245
<I/σ(I)>	18.42	35.39	4.3
Completeness [%]	97.4	97.5	80.9
Redundancy	3.498	3.308	2.34
CC(1/2)	0.998	0.998	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	287	Molecular Dimensions/Calibre MCSG1 screen, condition B3: 200mM Ammonium acetate,100mM BisTris / HCl pH 5.5, 25% (w/V) PEG 3350: AcbaC.17885.a.B1.PW38925 at 18mg/ml + 3mM NADP: additionally soaked over night with 5mM NADP: tray 3420159 b5: 15% EG + soak: puck: xdl8-1.