5V36

1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase from Streptococcus mutans UA159 in Complex with FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	126.333, 126.333, 247.876
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.810 - 1.880
R-factor	0.14424
Rwork	0.143
R-free	0.17048
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u1o
RMSD bond length	0.009
RMSD bond angle	1.377
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.076	0.775
Rpim	0.020	0.210
Number of reflections	95700	4685
<I/σ(I)>	35.2	3.8
Completeness [%]	100.0	99.7
Redundancy	15.1	14
CC(1/2)		0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	Protein: 8.0 mg/ml, 0.5M Sodium chloride, 0.01M Tris HCl (pH 8.3), 1.mM FAD; Screen: Classics II (A5), 2M Ammonium sulfate, 0.1 HEPES (pH 7.5); Cryo: 4M Ammonium sulfate : 50% Sucrose (1:1)