4XC8

Isobutyryl-CoA mutase fused with bound butyryl-CoA, GDP, and Mg and without cobalamin (apo-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	PIXEL
Collection date	2014-03-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	H 3 2
Unit cell lengths	316.510, 316.510, 342.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	99.159 - 3.250
R-factor	0.2063
Rwork	0.205
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xc7
RMSD bond length	0.002
RMSD bond angle	0.582
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1760))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	3.330
High resolution limit [Å]	3.250	3.250
Number of reflections	102338
<I/σ(I)>	11.3	1.9
Completeness [%]	99.3	99.6
Redundancy	5.1	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	precipitant: 700 - 750 mM sodium potassium tartrate, 100 mM tris pH 8.5 protein in 50 mM NaCl, 20 mM HEPES pH 8, 10 mM butyryl-CoA, mixed with precipitant 1 uL + 1uL crystal soaked with 1 mM GDP and 1.5 mM MgCl2 for 6 hours