9RUW

Nicotine Glucoside Synthase (BBL) in complex with FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2024-11-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97630
Spacegroup name	P 21 21 21
Unit cell lengths	81.621, 111.734, 146.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.250 - 2.550
R-factor	0.2945
Rwork	0.293
R-free	0.32436
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.301
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.250	2.650
High resolution limit [Å]	2.550	2.550
Rmerge	0.390	1.480
Rpim	0.160	0.610
Number of reflections	44397	4582
<I/σ(I)>	2.8	0.4
Completeness [%]	100.0
Redundancy	13.3
CC(1/2)	0.980	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Li2SO4; 0.1M Bis-tris pH 5.5; 25% PEG 3350; 20 mg/ml BBL