6PU6

CobT from Methanocaldococcus jannaschii in complex with Alpha-Ribozole 5'-Phosphate, Nicotinic Acid, and Nicotinic Acid Mononucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-15
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	47.580, 139.000, 54.490
Unit cell angles	90.00, 111.67, 90.00

Refinement procedure

Resolution	40.930 - 2.293
R-factor	0.1956
Rwork	0.193
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l0z
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.576	2.375
High resolution limit [Å]	2.293	2.293
Rmerge	0.065	0.477
Number of reflections	28756	2755
<I/σ(I)>	15.5	2.53
Completeness [%]	97.4	92.86
Redundancy	6.9	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Crystals were formed by mixing 13.3 mg/ml protein solution containing added 1 mM 5,6-dimethylbenzimidazole and 25 mM sodium/potassium phosphate pH 7.0 with well solution containing 100 mM MES/Acetate pH 5.5, 25% PEG 1.5K. Crystals were cryoprotected in 20% ethylene glycol, 100 mM MES/Acetate buffer pH 5.5, 16% PEG 4K, 1 mM nicotinic acid mononucleotide overnight prior to freezing