6P5U

Structure of an enoyl-CoA hydratase/aldolase isolated from a lignin-degrading consortium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.4586
Spacegroup name	C 1 2 1
Unit cell lengths	99.280, 130.960, 115.910
Unit cell angles	90.00, 90.68, 90.00

Refinement procedure

Resolution	43.398 - 2.100
R-factor	0.1976
Rwork	0.196
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j5i
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.960	46.960	2.140
High resolution limit [Å]	2.100	11.110	2.100
Rmerge	0.126	0.047	0.684
Rmeas	0.156	0.061	0.854
Rpim	0.091	0.038	0.504
Total number of observations	235067	1484	12059
Number of reflections	85256	538	4549
<I/σ(I)>	7.1	30.5	1.6
Completeness [%]	98.9	88.9	99.6
Redundancy	2.8	2.8	2.7
CC(1/2)	0.989	0.968	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	25% PEG3000, 0.1 M Tri-sodium citrate pH 5.0