7XWV

Feruloyl-CoA hydratase/lyase complexed with Vanillin and Coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-30
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	H 3 2
Unit cell lengths	132.471, 132.471, 241.533
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.650 - 1.810
R-factor	0.2218
Rwork	0.220
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j5i
RMSD bond length	0.010
RMSD bond angle	1.632
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.810	4.910	1.810
Rmerge	0.095	0.068	0.324
Rmeas	0.101	0.071	0.383
Rpim	0.033	0.022	0.198
Total number of observations	458140
Number of reflections	71335	3837	3240
<I/σ(I)>	16.7
Completeness [%]	96.9	99	89.4
Redundancy	6.4	10.3	2.9
CC(1/2)		0.996	0.444

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Ammonium phosphate dibasic, Imidazole/Hydrochloric acid