8WEU

Crystal structure of Feruoyl-CoA Synthetase from Amycolatopsis thermoflava

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]	293
Detector technology	CCD
Collection date	2019-04-06
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	I 41 2 2
Unit cell lengths	134.918, 134.918, 139.558
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.790 - 2.100
R-factor	0.20247
Rwork	0.200
R-free	0.25018
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.594
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.107	0.065	0.299
Rmeas	0.114	0.069	0.331
Rpim	0.039	0.024	0.136
Total number of observations	236728
Number of reflections	36835	2035	1823
<I/σ(I)>	14.2
Completeness [%]	97.4	98.8	97.5
Redundancy	6.4	8.1	4.6
CC(1/2)	0.989	0.995	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	PEG 3350, Ammonium sulfate, Bis-Tris