7BNC

Notum fragment_126 (2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetic acid)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	59.647, 71.410, 78.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.880 - 1.860
R-factor	0.2068
Rwork	0.205
R-free	0.24360
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]	59.650	1.890
High resolution limit [Å]	1.860	1.860
Number of reflections	28943	1366
<I/σ(I)>	14.2
Completeness [%]	100.0
Redundancy	12.7
CC(1/2)	0.999	0.539

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