6XBS

Streptomyces coelicolor methylmalonyl-CoA epimerase (E43Q) 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	68.682, 68.682, 103.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.460 - 1.500
R-factor	0.1536
Rwork	0.152
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jc5
RMSD bond length	0.017
RMSD bond angle	2.445
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]	1.500	1.500
Rmerge	0.091	1.020
Rmeas	0.095	1.058
Rpim	0.025	0.281
Number of reflections	40203	3941
<I/σ(I)>	303.7	7.6
Completeness [%]	100.0	100
Redundancy	14.2	14.1
CC(1/2)	1.000	0.843

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