5UDG

Mutant E97Q crystal structure of Bacillus subtilis QueF with a disulfide Cys 55-99

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	CCD
Collection date	2012-12-12
Detector	MARRESEARCH
Wavelength(s)	1.1
Spacegroup name	P 32 2 1
Unit cell lengths	87.308, 87.308, 196.734
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.610 - 2.500
R-factor	0.19906
Rwork	0.194
R-free	0.29339
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f8b
RMSD bond length	0.012
RMSD bond angle	1.579
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.610	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.121	0.830
Number of reflections	30298
<I/σ(I)>	14
Completeness [%]	98.0	89.4
Redundancy	5	3
CC(1/2)		0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Protein sample 4 mg/mL, in 50 mM Tris pH 7.5, 50 mM KCl, 1 mM MgCl2 and 1 mM (mercaptoethanol-BME) was mixed with reservoir solution (1:1 ratio) containing 19% PEG 550 monomethyl ether, 43 mM imidazole-Cl (pH 6.8), 53 mM imidazole (pH 8.2), 30 mM CaCl2, and 4% DMSO