7BN8

Notum fragment_3 (4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	60.440, 72.426, 79.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.490 - 1.780
R-factor	0.2018
Rwork	0.200
R-free	0.23250
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]	72.430	1.810
High resolution limit [Å]	1.780	1.780
Number of reflections	34091	1453
<I/σ(I)>	10.3
Completeness [%]	99.5
Redundancy	12.7
CC(1/2)	0.998	0.678

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