3GAI

Structure of a F112A variant PduO-type ATP:corrinoid adenosyltransferase from Lactobacillus reuteri complexed with cobalamin and ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	298
Detector technology	CCD
Collection date	2007-08-17
Detector	SBC-3
Spacegroup name	H 3
Unit cell lengths	80.745, 80.745, 89.693
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.480
R-factor	0.157
Rwork	0.156
R-free	0.17400
RMSD bond length	0.014
RMSD bond angle	2.201
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.480	3.190	1.480
Rmerge	0.057	0.049	0.128
Number of reflections	36190
<I/σ(I)>	46.235
Completeness [%]	99.7	99.7	98.6
Redundancy	5.6	6.5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	anoxic, 14% PEG 8000, 0.2M potassium chloride, 0.1 M MES, 30 ug/mL E. coli FMN reductase, 50 mM NADH, 10 mM FMN, 10 mM hydoxycobalamin, 10 mM ATP, 10 mM magnesium chloride, 0.3 M sodium chloride , pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K