8Z1I

Crystal structure of the isomerase Art22 with ethylene glycol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979191
Spacegroup name	P 21 21 21
Unit cell lengths	46.276, 77.627, 149.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.840 - 1.450
R-factor	0.1696
Rwork	0.169
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.148
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.900	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.053	0.753
Rmeas	0.055	0.787
Rpim	0.016
Number of reflections	94556	9193
<I/σ(I)>	24.43	3.15
Completeness [%]	98.2
Redundancy	13
CC(1/2)	0.999	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	295.15	0.03M Citric acid, 0.07M BIS-TRIS propane, 20% w/v Polyethylene glycol 3350