3KE4

Crystal structure of a PduO-Type ATP:Cob(I)alamin adenosyltransferase from Bacillus cereus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6C1
Synchrotron site	PAL/PLS
Beamline	6C1
Temperature [K]	77
Detector technology	CCD
Collection date	2008-01-29
Detector	ADSC QUANTUM 210
Wavelength(s)	1.23986
Spacegroup name	C 2 2 21
Unit cell lengths	64.927, 137.083, 158.551
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.640 - 1.900
Rwork	0.182
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ah6
RMSD bond length	0.005
RMSD bond angle	1.047
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.040	0.024	0.176
Number of reflections	53001
<I/σ(I)>	14.2
Completeness [%]	94.4	99.3	69
Redundancy	3.9	4.6	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1M MES pH 6.5, 1.52M ammonium sulfate, 9%(v/v) dioxane, VAPOR DIFFUSION, HANGING DROP, temperature 295K