7BNF

Notum Cotinine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	60.130, 72.170, 78.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.020 - 1.450
R-factor	0.1574
Rwork	0.156
R-free	0.18040
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]	72.170	1.480
High resolution limit [Å]	1.450	1.450
Number of reflections	59091	2210
<I/σ(I)>	23.4
Completeness [%]	97.0
Redundancy	18.4
CC(1/2)	1.000	0.513

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