6XBT

Streptomyces coelicolor methylmalonyl-CoA epimerase (Q60A) in complex with 2-nitronate-propionyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	80
Detector technology	IMAGE PLATE
Collection date	2019-04-05
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97856
Spacegroup name	P 41 21 2
Unit cell lengths	68.774, 68.774, 103.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.500 - 1.490
R-factor	0.1708
Rwork	0.170
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jc5
RMSD bond length	0.017
RMSD bond angle	2.394
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.550
High resolution limit [Å]	1.490	1.490
Rmerge	0.100	0.846
Rmeas	0.104	0.878
Rpim	0.028	0.234
Number of reflections	40894	3986
<I/σ(I)>	446.2	8.6
Completeness [%]	100.0	100
Redundancy	14	13.9
CC(1/2)	0.985	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	150 mM sodium chloride, 100 mM Bis-Tris:HCl pH 7.0, 2.3 M ammonium sulfate, and 5% PEG400