5CJU

Isobutyryl-CoA mutase fused with bound adenosylcobalamin, GDP, Mg (holo-IcmF/GDP), and substrate n-butyryl-coenzyme A

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	316.760, 316.760, 342.670
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.819 - 3.500
R-factor	0.1864
Rwork	0.185
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xc6
RMSD bond length	0.003
RMSD bond angle	0.592
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	3.590
High resolution limit [Å]	3.500	3.500
Number of reflections	81568
<I/σ(I)>	12.7	2
Completeness [%]	98.4	99.2
Redundancy	5.1	5.1

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 7.0. 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 1 uL + 1 uL set up under red light, grown in the dark, soaked with 5 mM n-butyryl-coenzyme A for 30 s