7LAT

Campylobacter jejuni keto-acid reductoisomerase in complex with Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	I 2 3
Unit cell lengths	128.746, 128.746, 128.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.520 - 2.470
R-factor	0.1647
Rwork	0.159
R-free	0.21765
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ypo
RMSD bond length	0.004
RMSD bond angle	0.743
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.520	2.590
High resolution limit [Å]	2.470	2.470
Rmerge	0.127	0.816
Rpim	0.027	0.178
Number of reflections	12844	1441
<I/σ(I)>	20.9	3.5
Completeness [%]	99.9	99
Redundancy	23.5	22.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	Ppt buffer 0.2 M Li2SO4, 0.1 M Bis-Tris pH 5.5, 20% PEG3350. The well solution (which was not added to the drop) 35% PEG3350, 250 mM MgCl2, 20 mM Tris-HCl pH 8.0.