7BNE

Notum Nicotine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	60.290, 71.690, 78.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.740 - 1.700
R-factor	0.1727
Rwork	0.171
R-free	0.19660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uz1
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.690	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	36365	1332
<I/σ(I)>	22.1
Completeness [%]	95.8
Redundancy	11.4
CC(1/2)	1.000	0.482

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2