4HUT

Structure of ATP:co(I)rrinoid adenosyltransferase (CobA) from Salmonella enterica in complex with four and five-coordinate cob(II)alamin 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]	100
Detector technology	CCD
Collection date	2011-04-25
Detector	SBC-3
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	59.862, 74.223, 92.396
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.870 - 1.950
R-factor	0.178
Rwork	0.175
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g5r
RMSD bond length	0.020
RMSD bond angle	2.208
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.091	0.053	0.732
Number of reflections	30078
<I/σ(I)>	11.6
Completeness [%]	98.4	91.7	99.8
Redundancy	4.7	3.8	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	19.6% PEG4000, 320 mM NaCl, pH 6.0, vapor diffusion, hanging drop, temperature 298K