5XO1

Crystal structure of the isochorismatase domain of VabB from Vibrio anguillarum 775

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 21 21 2
Unit cell lengths	143.854, 174.005, 49.558
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.650 - 2.230
R-factor	0.194
Rwork	0.193
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xo0
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	autoPROC (1.0.4)
Data scaling software	autoPROC (1.0.4)
Phasing software	PHASER (2.5.7)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	143.850	2.238
High resolution limit [Å]	2.230	2.230
Rmerge	0.120	1.189
Rpim	0.033	0.357
Number of reflections	61526	588
<I/σ(I)>	14.5	1.9
Completeness [%]	99.6	90.3
Redundancy	14	11.8
CC(1/2)	0.996	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% PEG 8000, 0.1M imidazole, 0.2M calcium acetate