5EKS

Structure of 3-dehydroquinate synthase from Acinetobacter baumannii in complex with NAD

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	2015-07-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	58.400, 58.920, 104.810
Unit cell angles	90.00, 97.40, 90.00

Refinement procedure

Resolution	48.029 - 1.850
R-factor	0.1686
Rwork	0.167
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3okf
RMSD bond length	0.006
RMSD bond angle	0.832
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2210)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.080	0.027	0.538
Rmeas	0.092	0.031	0.616
Total number of observations	252073
Number of reflections	60449	709	4463
<I/σ(I)>	13.32	37.06	2.62
Completeness [%]	99.8	97	99.8
Redundancy	4.17		4.19

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Rigaku Reagents JCSG+ screen, B10: 50% PEG 200, 200mM MgCl2, 100mM Na-cacodylate/HCl pH 6.5; AcbaC.17683.a.B1.PS02371 at 10.6mg/ml, 2.5mM NAD; cryo: direct; tray 263095b10, puck jtp5-6