8D57

Crystal Structure of dihydrodipicolinate reductase from Acinetobacter baumannii

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	2022-03-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	79.800, 79.800, 519.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.510 - 2.650
R-factor	0.2087
Rwork	0.208
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ywj as per Morda
RMSD bond length	0.004
RMSD bond angle	0.658
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.072	0.054	0.646
Rmeas	0.079	0.062	0.712
Number of reflections	57256	744	4068
<I/σ(I)>	13.64	24.14	2.8
Completeness [%]	99.1	90.7	98.8
Redundancy	5.5	4.298	5.655
CC(1/2)	0.998	0.995	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	287	RigakuReagents JCSG+ screen, condition a2, optimized: 100mM sodium citrate tribasic / citric acid pH 5.8, 22% (w/V) PEG 3000: AcbaC.00189.a.B1.PW38917 at 19mg/ml + 4mM NAD. Tray 324181 c6: cryo: 20% EG with NAD: puck ybo0-10.