5JA8

Crystal structure of the HigB2 toxin in complex with Nb2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.978570
Spacegroup name	P 21 21 21
Unit cell lengths	76.000, 109.280, 117.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.476 - 2.490
R-factor	0.2036
Rwork	0.201
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.031
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.545	49.545	2.640
High resolution limit [Å]	2.490	7.400	2.490
Rmerge	0.179	0.052	1.351
Number of reflections	34841
<I/σ(I)>	9.17	24.63	1.47
Completeness [%]	99.4	98.8	96.7
Redundancy	7.24
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Lithiumsulphate; 0.1M Tris pH8.5; 30% (w/v) PEG4000