9E30

Discovery of Potent, Highly Selective and Efficacious SMARCA2 Degraders - Compound 13

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 PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 31
Unit cell lengths	61.840, 61.840, 89.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.950 - 1.710
R-factor	0.18362
Rwork	0.182
R-free	0.21494
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.563
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.950	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.203	0.627
Rmeas	0.217	0.711
Rpim	0.075	0.323
Total number of observations		8827
Number of reflections	40985	2027
<I/σ(I)>	11.9	2.3
Completeness [%]	99.3
Redundancy	7.4	4.4
CC(1/2)	0.994	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.01 M ZnCl2 0.01 M cobalt (III) hexamine chloride 0.1 M HEPES pH 6.1 19% v/v PEG 6000 8% v/v ethylene glycol