8BIT

Crystal structure of acyl-CoA synthetase from Metallosphaera sedula in complex with Coenzyme A and 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	2019-11-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	105.806, 93.190, 131.685
Unit cell angles	90.00, 91.12, 90.00

Refinement procedure

Resolution	52.950 - 3.100
R-factor	0.21387
Rwork	0.210
R-free	0.27664
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b7w
RMSD bond length	0.009
RMSD bond angle	2.000
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]	52.950	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.207	1.132
Rmeas	0.246	1.350
Rpim	0.132	0.728
Total number of observations		14154
Number of reflections	23358	4194
<I/σ(I)>	4.2	1
Completeness [%]	99.9
Redundancy	3.4	3.4
CC(1/2)	0.981	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	293	Protein solution(~3 mg/ml) was mixed to a final volume of 1 uL in 1:1 ratio with reservoir solution containing 0.1M acetate pH 5.2, 0.2M NaCl, 6-8% PEG 1500.