7XWT

Crystal structure of Feruoyl-CoA hydratase/lyase complexed with CoA from Sphingomonas paucimobilis

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	2018-05-31
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	H 3 2
Unit cell lengths	131.793, 131.793, 124.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.700 - 1.760
R-factor	0.1955
Rwork	0.194
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j5i
RMSD bond length	0.012
RMSD bond angle	1.745
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	1.790
High resolution limit [Å]	1.760	4.780	1.760
Rmerge	0.088	0.057	0.289
Rmeas	0.092	0.060	0.327
Rpim	0.029	0.018	0.147
Total number of observations	301609
Number of reflections	39865	2134	1921
<I/σ(I)>	13.9
Completeness [%]	97.5	99.3	95.1
Redundancy	7.6	10.5	4
CC(1/2)		0.997	0.794

Crystallization Conditions

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