6KKH

Crystal structure of the oxalate bound malyl-CoA lyase from Roseiflexus castenholzii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97891
Spacegroup name	P 1 21 1
Unit cell lengths	97.899, 156.652, 155.090
Unit cell angles	90.00, 98.20, 90.00

Refinement procedure

Resolution	49.480 - 2.640
R-factor	0.2019
Rwork	0.199
R-free	0.26020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kin
RMSD bond length	0.005
RMSD bond angle	0.911
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.700
High resolution limit [Å]	2.640	2.640
Rmerge	0.063
Rmeas	0.097
Rpim	0.038
Number of reflections	133993	6605
<I/σ(I)>	16.3	2.21
Completeness [%]	99.0	98.5
Redundancy	6.3	6.1
CC(1/2)	0.995	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	The RfxMCL was incubated with Maganesium ion, oxalate and propionyl-CoA at a 1:1.5:1.5 molar ratio before crystallization to obtain the crystal of RfxMCL-OXL in a reservoir solution containing 16 % PEG8000, 0.2 M ammonium acetate and 0.1 M Tris pH8.0.