5XO0

Crystal structure of the isochorismatase domain of AngB 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	2015-12-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 31 2 1
Unit cell lengths	140.250, 140.250, 59.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.090 - 1.850
R-factor	0.201
Rwork	0.200
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tb4
RMSD bond length	0.010
RMSD bond angle	1.030
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]	121.457	1.853
High resolution limit [Å]	1.847	1.847
Rmerge	0.108	1.784
Rpim	0.024	0.394
Number of reflections	52566	578
<I/σ(I)>	25.3	2.1
Completeness [%]	91.3	96
Redundancy	21.6	21.3
CC(1/2)	1.000	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1M Tris-HCl pH 8.5, 2% PEG 400, 2M Li2SO4 at 293K