7MX7

PRMT5:MEP50 complexed with inhibitor PF-06939999

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	95
Detector technology	PIXEL
Collection date	2016-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	101.597, 137.477, 178.263
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.130 - 2.490
R-factor	0.2248
Rwork	0.222
R-free	0.27920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gqb
RMSD bond length	0.009
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER (2.11.7)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.130	2.620
High resolution limit [Å]	2.490	2.490
Rmerge	0.064	0.682
Rmeas	0.069	0.737
Rpim	0.027	0.278
Number of reflections	44025	6374
<I/σ(I)>	19.3	2.2
Completeness [%]	99.9
Redundancy	6.7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		286.15	Crystallization of full-length human PRMT5/MEP50 complexed with cofactor site inhibitors was performed at 13 degrees Celsius by hanging-drop vapor-diffusion methods. 2.5 ul of a solution of 5:1 molar ratio of inhibitor compound to PRMT5/MEP50 complex (13 mg/mL) was mixed with 2.5 ul of reservoir solution containing 13-15% (w/v) PEG3350, 0.1M MES, pH 6.5-7.5, 0.25M NaCl, and 20% (v/v) ethylene glycol. Microseeding from initial crystals produced crystals suitable for data collection. Crystals for data collection were flash-frozen in liquid N2 using 25% (v/v) ethylene glycol in the mother liquor as a cryoprotectant