8IVI

crystal structure of a medium-long chain fatty acyl-CoA ligase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	66.230, 105.000, 135.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.500 - 2.290
R-factor	0.2479
Rwork	0.247
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.163
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.240	2.350
High resolution limit [Å]	2.290	2.290
Rmerge	0.039	0.825
Number of reflections	81612	3149
<I/σ(I)>	20.6
Completeness [%]	99.8
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES pH 7.5, 20% PEG 8000