6YXI

Structure of Notum in complex with a 1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.979499
Spacegroup name	P 21 21 21
Unit cell lengths	59.520, 72.160, 77.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.950 - 1.340
R-factor	0.1601
Rwork	0.159
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uz1
RMSD bond length	0.006
RMSD bond angle	0.786
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_3699)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.520	1.360
High resolution limit [Å]	1.340	1.340
Number of reflections	75943	3714
<I/σ(I)>	17.6
Completeness [%]	100.0
Redundancy	12.1
CC(1/2)	1.000	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	300	1.4 M ammonium sulphate, 0.1 M citric acid, pH 4