7BO5

Notum Fragment_130_methyEster (methyl 4H-thieno[3,2-c]chromene-2-carboxylate)

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	2020-12-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	59.733, 72.000, 78.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.940 - 1.380
R-factor	0.1791
Rwork	0.178
R-free	0.20140
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]	78.110	1.400
High resolution limit [Å]	1.380	1.380
Number of reflections	69924	3420
<I/σ(I)>	12.3
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)	1.000	0.655

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