7XWC

Feruloyl-CoA hydratase/lyase from Sphingomonas paucimobilis SYK-6

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	2018-02-14
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	H 3 2
Unit cell lengths	132.839, 132.839, 239.621
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.210 - 1.986
R-factor	0.1856
Rwork	0.184
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j5i
RMSD bond length	0.012
RMSD bond angle	1.713
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	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.091	0.059	0.300
Rmeas	0.095	0.062	0.331
Rpim	0.029	0.018	0.135
Total number of observations	481144
Number of reflections	55694	2957	2681
<I/σ(I)>	13.9
Completeness [%]	99.0	99.3	96.8
Redundancy	8.6	11.7	5.1
CC(1/2)		0.999	0.770

Crystallization Conditions

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