6DCH

Structure of isonitrile biosynthesis enzyme ScoE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	62.100, 62.100, 167.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.242 - 1.800
R-factor	0.1805
Rwork	0.179
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pvj
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.242	58.242	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.215	0.061	1.660
Rmeas	0.220	0.063	1.693
Total number of observations	758976
Number of reflections	31084	433	2271
<I/σ(I)>	14.22	38.35	2.56
Completeness [%]	99.0	99.8	100
Redundancy	24.417	18.769	26.162
CC(1/2)	0.998	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200 mM sodium acetate, 100 mM Tris pH 8.5, 30% (w/v) PEG 4000