9E4X

TAD from Carmabin Biosynthetic Pathway - Crystal Form 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	54.408, 74.549, 199.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.680 - 2.820
R-factor	0.24
Rwork	0.239
R-free	0.30000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.520
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.680	2.920
High resolution limit [Å]	2.820	2.820
Rmerge	0.164	1.487
Number of reflections	19306	2005
<I/σ(I)>	10.9
Completeness [%]	94.6	100
Redundancy	8.93	9.54
CC(1/2)	0.997	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277.15	100 mM Bis-tris propane pH 8.5, 134 mM sodium iodide, 21.6% PEG 3350