7BO2

Notum Fragment_130 (4H-thieno[3,2-c]chromene-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	2017-01-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	60.795, 72.495, 79.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.450 - 1.210
R-factor	0.2001
Rwork	0.199
R-free	0.21940
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]	72.500	1.230
High resolution limit [Å]	1.210	1.210
Number of reflections	107043	5183
<I/σ(I)>	14
Completeness [%]	100.0
Redundancy	10.9
CC(1/2)	1.000	0.593

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