6XBV

Streptomyces coelicolor methylmalonyl-CoA epimerase (S115T) 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	69.309, 69.309, 103.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.610 - 1.500
R-factor	0.1544
Rwork	0.153
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jc5
RMSD bond length	0.017
RMSD bond angle	2.375
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	0.112	1.092
Rmeas	0.116	1.134
Rpim	0.031	0.301
Number of reflections	41252	4048
<I/σ(I)>	492.4	7
Completeness [%]	99.9	99.9
Redundancy	13.9	13.8
CC(1/2)	0.994	0.840

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, and 5% PEG400