8WEV

Crystal structure of Feruoyl-CoA Synthetase complexed with AMP 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	2019-04-20
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	I 21 21 21
Unit cell lengths	114.764, 132.100, 161.995
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.490 - 2.290
R-factor	0.20151
Rwork	0.199
R-free	0.26139
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.534
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	2.340
High resolution limit [Å]	2.290	6.240	2.300
Rmerge	0.067	0.046	0.273
Rmeas	0.072	0.049	0.302
Rpim	0.025	0.017	0.126
Number of reflections	54605	2803	2652
<I/σ(I)>	15.9
Completeness [%]	99.0	95.7	97.8
Redundancy	7.2	8	4.9
CC(1/2)	0.997	0.997	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1%(w/v) PEG 3350, Ammonium sulfate, Bis-Tris