4XDZ

Holo structure of ketol-acid reductoisomerase from Ignisphaera aggregans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	54.579, 90.753, 69.525
Unit cell angles	90.00, 100.25, 90.00

Refinement procedure

Resolution	68.415 - 1.150
R-factor	0.1582
Rwork	0.157
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kqx
RMSD bond length	0.024
RMSD bond angle	2.461
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.415	39.008	1.210
High resolution limit [Å]	1.150	3.630	1.150
Rmerge		0.036	0.870
Rmeas	0.096
Rpim	0.054	0.024	0.643
Total number of observations	662948	23203	72015
Number of reflections	236179
<I/σ(I)>	6.9	26.1	1.1
Completeness [%]	95.0	97.2	82.4
Redundancy	3	3.1	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	0.1 M bis-tris pH 6, 22% polyethylene glycol monomethylether 5000