8APR

CaMct - Mesaconyl-CoA C1:C4 CoA Transferase of Chloroflexus aurantiacus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-02-27
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.96862
Spacegroup name	C 1 2 1
Unit cell lengths	172.600, 103.520, 95.300
Unit cell angles	90.00, 119.63, 90.00

Refinement procedure

Resolution	29.530 - 2.100
R-factor	0.1808
Rwork	0.180
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ubm
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.530	29.530	2.160
High resolution limit [Å]	2.100	9.410	2.100
Rmerge	0.101	0.027	0.898
Rmeas	0.110	0.029	0.981
Total number of observations	576267
Number of reflections	84090	956	5974
<I/σ(I)>	13.47	47.63	2.2
Completeness [%]	99.4	95.2	96.3
Redundancy	6.853	7.186	6.229
CC(1/2)	0.998	0.999	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	288.15	200 mM Sodium chloride, 100 mM Sodium potassium phosphate pH 6.2, 50% v/v Polyethylene glycol 200