4XC6

Isobutyryl-CoA mutase fused with bound adenosylcobalamin, GDP, and Mg (holo-IcmF/GDP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	H 3 2
Unit cell lengths	318.760, 318.760, 343.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.690 - 3.350
R-factor	0.181
Rwork	0.180
R-free	0.19790
Structure solution method	SIRAS
RMSD bond length	0.003
RMSD bond angle	0.616
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	PHENIX ((phenix.refine: dev_1760))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.440
High resolution limit [Å]	3.350	3.350
Number of reflections	94999
<I/σ(I)>	15.1	2.1
Completeness [%]	99.2	98
Redundancy	9.3	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	precipitant: 700 mM potassium sodium tartrate, 200 mM ammonium acetate, 100 mM imidazole pH 7. 3% (v/v) ethylene glycol additive in drop solution only. protein in 100 mM NaCl, 50 mM HEPES pH 7.5, 1 mM GDP, 3 mM MgCl2, 0.3 mM adenosylcobalamin, mixed with precipitant 1uL + 1uL set up under red light, grown in the dark