6HXP

Structure of citryl-CoA lyase from Hydrogenobacter thermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00003
Spacegroup name	I 41 2 2
Unit cell lengths	130.596, 130.596, 83.947
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.940 - 1.450
R-factor	0.146
Rwork	0.145
R-free	0.16200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ACL holoenzyme structure from C. limicola
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	1.540
High resolution limit [Å]	1.450	1.450
Rmeas	0.059	2.020
Number of reflections	63972	19899
<I/σ(I)>	16.29	0.88
Completeness [%]	99.9	99.5
Redundancy	6.7	6
CC(1/2)	1.000	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	45% MPD 0.1 M HEPES pH 7.5 200 mM NH4 acetate Protein sample buffer 20 mM HEPES, 150 mM NaCl, pH 7.4 supplemented with 10 mM CoASH