8RIJ

Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.245, 62.986, 59.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.240 - 1.960
R-factor	0.17736
Rwork	0.173
R-free	0.21904
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.505
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.240	43.240	2.210
High resolution limit [Å]	1.960	12.980	1.960
Rmerge	0.086	0.028	0.445
Rmeas	0.098	0.033	0.505
Number of reflections	12419	55	3701
<I/σ(I)>	12.59
Completeness [%]	99.7
Redundancy	4.48
CC(1/2)	0.997	0.999	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	not known