9NWY

Discovery of MTA-cooperative PRMT5 Inhibitors from Co-factor directed DNA-Encoded Library Screens

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	104.261, 138.384, 178.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.400 - 3.100
R-factor	0.2198
Rwork	0.217
R-free	0.27240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.455
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.640	3.220
High resolution limit [Å]	3.100	3.100
Number of reflections	23578	4257
<I/σ(I)>	19.2
Completeness [%]	99.0
Redundancy	12.9
CC(1/2)	0.998	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	1M Bis-Tris at pH 5.5, 10% - 25% PEG3350, 100 - 250mM MgCl2