8UC2

Ethylene forming enzyme (EFE) R171A variant in complex with nickel and Benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2021-12-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	I 2 2 2
Unit cell lengths	80.109, 97.490, 98.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.030 - 1.600
R-factor	0.1701
Rwork	0.169
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.914
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.030	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	47283	1380
<I/σ(I)>	20	2.5
Completeness [%]	93.0
Redundancy	5.8
CC(1/2)	0.999	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Sodium citrate tribasic dihydrate, 20% w/v Polyethylene glycol 3,350