6XBQ

Streptomyces coelicolor methylmalonyl-CoA epimerase in complex with carboxy-carba(dethia)-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	IMAGE PLATE
Collection date	2018-10-25
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	68.504, 68.504, 103.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.560 - 1.640
R-factor	0.1555
Rwork	0.154
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jc5
RMSD bond length	0.016
RMSD bond angle	2.176
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	1.710
High resolution limit [Å]	1.640	1.640
Rmerge	0.147	0.886
Rmeas	0.153	0.919
Rpim	0.041	0.243
Number of reflections	30657	2999
<I/σ(I)>	270.4	7.7
Completeness [%]	100.0	100
Redundancy	14.2	14.2
CC(1/2)	1.000	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	100 mM sodium chloride, 100 mM Bis-Tris:HCl pH 7.0, 2 M ammonium sulfate, 5% PEG 400