6C71

Nicotine Oxidoreductase in Complex with S-nicotine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	86.763, 135.105, 167.731
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.755 - 2.649
R-factor	0.1928
Rwork	0.192
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ttk
RMSD bond length	0.006
RMSD bond angle	1.059
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (1.11.1_2575:000)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.980	2.744
High resolution limit [Å]	2.649	2.649
Rmerge	0.134	0.717
Number of reflections	57278	5054
<I/σ(I)>	6.17
Completeness [%]	98.6	71.1
Redundancy	3.2
CC(1/2)	0.990	0.110

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	290	0.3 M sodium chloride, 0.1 M Bis-Tris propane pH 9.0, 15% w/v PEG 10,000