9E4S

TAD from Carmabin Biosynthetic Pathway - Crystal Form 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033201
Spacegroup name	P 32 2 1
Unit cell lengths	58.902, 58.902, 479.044
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.030 - 2.280
R-factor	0.2363
Rwork	0.235
R-free	0.26670
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.660
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AutoSol
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.030	2.360
High resolution limit [Å]	2.280	2.280
Number of reflections	45926	4521
<I/σ(I)>	14
Completeness [%]	99.9	100
Redundancy	7.82
CC(1/2)	0.999	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	100 mM Tris-HCl pH 8.5, 200 mM MgCl2, 28.4% PEG 3350, 5.33% 1,1,1,3,3,3-hexafluoro-2-propanol