9E4U

TAD from Carmabin Biosynthetic Pathway in complex with NADH - Crystal Form 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 32 2 1
Unit cell lengths	59.408, 59.408, 479.709
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.980 - 2.230
R-factor	0.2222
Rwork	0.220
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.580
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]	48.980	2.310
High resolution limit [Å]	2.230	2.230
Rmerge	0.111	1.548
Number of reflections	49894	4876
<I/σ(I)>	10.87	0.92
Completeness [%]	99.8	99.65
Redundancy	9.2	9.4
CC(1/2)	0.998	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	100 mM Tris pH 8.5, 200 mM MgCl2, 28.4% PEG 3350