8APQ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-31
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9766
Spacegroup name	P 32 2 1
Unit cell lengths	193.840, 193.840, 251.970
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.690 - 2.490
R-factor	0.1852
Rwork	0.185
R-free	0.19950
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]	29.690	29.690	2.560
High resolution limit [Å]	2.490	11.140	2.490
Rmerge	0.089	0.036	0.733
Rmeas	0.098	0.040	0.803
Total number of observations	1110756
Number of reflections	189902	2183	13834
<I/σ(I)>	13.57	35.09	2.58
Completeness [%]	99.7	93.2	99.2
Redundancy	5.849	4.965	5.957
CC(1/2)	0.998	0.999	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	288.15	35% 2-Methyl-2,4-pentanediol, 100 mM Sodium/potassium phosphate pH 6.2