6K1S

Discovery of Potent and Selective Covalent Protein Arginine Methyltransferase (PRMT5) Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97853
Spacegroup name	I 2 2 2
Unit cell lengths	102.639, 138.724, 178.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.216
Rwork	0.212
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gqb
RMSD bond length	0.009
RMSD bond angle	1.349
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.093	0.042	0.631
Rmeas		0.045	0.694
Rpim		0.018	0.284
Number of reflections	37407	4203	2714
<I/σ(I)>	5.5
Completeness [%]	93.4	99.9	69.1
Redundancy	6.4	6.6	5.3
CC(1/2)		0.998	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1M Na-Citrate, pH6.0 0.2M NaAc 12% PEG4000