8BIQ

Crystal structure of acyl-COA synthetase from Metallosphaera sedula in complex with acetyl-AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	100.864, 88.289, 131.207
Unit cell angles	90.00, 92.97, 90.00

Refinement procedure

Resolution	66.480 - 2.800
R-factor	0.23648
Rwork	0.235
R-free	0.27325
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b7w
RMSD bond length	0.010
RMSD bond angle	2.048
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.480	2.880
High resolution limit [Å]	2.800	2.800
Rmerge	0.165	0.817
Rmeas	0.234	1.156
Rpim	0.165	0.817
Total number of observations		8336
Number of reflections	56843	4641
<I/σ(I)>	3.2	1
Completeness [%]	99.7
Redundancy	1.9	1.8
CC(1/2)	0.962	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	293	Drops of 3 mg/ml protein solution dispensed with a Mosquito robot into MRC-SD2 plates containing commercial screens with different ratios (1.25:0.75, 0.75:1.25). Best crystals grown in 0.1M acetic acid pH 5.2, 200mM NaCl, 7-10% PEG3350. Crystals appeared after 24h.