6WFI

Methylmalonyl-CoA epimerase in complex with 2-nitronate-propionyl-CoA

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	2017-02-08
Detector	RAYONIX MX300HE
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	68.837, 68.837, 103.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.860 - 1.370
R-factor	0.1486
Rwork	0.147
R-free	0.17360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jc5
RMSD bond length	0.021
RMSD bond angle	2.617
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.420
High resolution limit [Å]	1.370	1.370
Rmerge	0.059	0.470
Rmeas	0.061
Rpim	0.016
Total number of observations	752533
Number of reflections	52867	5196
<I/σ(I)>	14.2	6.516
Completeness [%]	99.8	100
Redundancy	14.2	13.3

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, 2.6 M ammonium sulfate, 5% PEG 400