6WF7

Methylmalonyl-CoA epimerase in complex with methylmalonyl-CoA and NH4+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	80
Detector technology	CCD
Collection date	2017-07-16
Detector	RAYONIX MX300HE
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	68.537, 68.537, 103.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.400 - 1.550
R-factor	0.1522
Rwork	0.151
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jc5
RMSD bond length	0.016
RMSD bond angle	2.066
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.087	0.614
Rmeas	0.090
Rpim	0.024
Total number of observations	521570
Number of reflections	36333	3564
<I/σ(I)>	11.4	5.5
Completeness [%]	100.0	100
Redundancy	14.4	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	50 mM sodium chloride, 100 mM Bis-Tris:HCl pH 7.0, 2.3 M ammonium sulfate, 5% PEG 400