7C49

nicA2 with cofactor FAD and substrate nicotine

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 41
Unit cell lengths	81.787, 81.787, 164.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.840 - 2.250
R-factor	0.178
Rwork	0.176
R-free	0.21410
Structure solution method	AB INITIO PHASING
RMSD bond length	0.009
RMSD bond angle	1.251
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.790	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.076	0.529
Number of reflections	51361	5128
<I/σ(I)>	8.6
Completeness [%]	95.7
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG3350, Tris-Hcl