6XBR

Streptomyces coelicolor methylmalonyl-CoA epimerase (E43L) 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	68.601, 68.601, 103.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.430 - 1.550
R-factor	0.1505
Rwork	0.149
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jc5
RMSD bond length	0.015
RMSD bond angle	2.285
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	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.104	0.815
Rmeas	0.108	0.846
Rpim	0.029	0.227
Number of reflections	36301	3510
<I/σ(I)>	437.9	9.4
Completeness [%]	99.1	98.2
Redundancy	13.8	13.6
CC(1/2)	0.995	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	100 mM Bis-Tris:HCl pH 7.0, 700 mM ammonium sulfate, 5% PEG 400