7C0C

Crystal structure of Azospirillum brasilense L-2-keto-3-deoxyarabonate dehydratase (apo form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	75.394, 81.812, 144.419
Unit cell angles	85.47, 87.86, 75.62

Refinement procedure

Resolution	40.440 - 1.900
R-factor	0.2547
Rwork	0.252
R-free	0.29740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fkk
RMSD bond length	0.003
RMSD bond angle	0.609
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.138	0.062	0.829
Rmeas	0.163	0.075	0.966
Rpim	0.086	0.041	0.495
Number of reflections	253500	12630	12524
<I/σ(I)>	6.5
Completeness [%]	97.3	97	96.1
Redundancy	3.7	3.3	3.8
CC(1/2)		0.993	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	0.2 M magnesium chloride, 0.1 M Tris-HCl, 22% PEG 3350