6HXQ

Structure of citryl-CoA synthetase 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	P 21 21 21
Unit cell lengths	118.495, 127.029, 143.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.600 - 2.910
R-factor	0.191
Rwork	0.189
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yv2 3ufx
RMSD bond length	0.010
RMSD bond angle	1.210
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]	47.930	3.080
High resolution limit [Å]	2.910	2.910
Rmeas	0.153	2.170
Number of reflections	48328	7549
<I/σ(I)>	12.83	0.83
Completeness [%]	99.5	97.8
Redundancy	6.5
CC(1/2)	0.998	0.480

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	18% PEG4000 20% 2-propanol 0.1 M Na-citrate pH 5.6 Protein sample buffer: 20 mM HEPES, 150 mM NaCl, pH 7.4 supplemented with 10 mM CoASH