7KIB

PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	I 2 2 2
Unit cell lengths	102.800, 138.950, 179.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.550 - 2.520
R-factor	0.196
Rwork	0.193
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uxx
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.550	2.620
High resolution limit [Å]	2.520	2.520
Rmerge	0.072	0.595
Rmeas	0.078	0.664
Rpim	0.030	0.290
Number of reflections	43599	4503
<I/σ(I)>	15.6	2.3
Completeness [%]	100.0	99.8
Redundancy	6.5	5.1
CC(1/2)	0.998	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1 M sodium citrate pH 6.0, 0.2 M sodium acetate, 10-12% PEG 4000