9E31

Discovery of Potent, Highly Selective and Efficacious SMARCA2 Degraders - Compound 6

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	95
Detector technology	PIXEL
Collection date	2022-10-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 31
Unit cell lengths	66.030, 66.030, 88.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.080 - 1.960
R-factor	0.1966
Rwork	0.195
R-free	0.23829
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.633
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.080	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.179	1.195
Rmeas	0.188	1.255
Rpim	0.058	0.384
Total number of observations	326807	23120
Number of reflections	31037	2193
<I/σ(I)>	9.2	2.3
Completeness [%]	99.9
Redundancy	10.5	10.5
CC(1/2)	0.996	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.01 M ZnCl2 15% v/v PEG 6000 5.5% v/v ethylene glycol