4RYL

Human Protein Arginine Methyltransferase 3 in complex with 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-17
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 43 21 2
Unit cell lengths	70.691, 70.691, 173.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
Rwork	0.186
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fyt
RMSD bond length	0.010
RMSD bond angle	1.362
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.099	0.033	0.951
Number of reflections	26698
<I/σ(I)>	30.4
Completeness [%]	99.9	98.8	99.9
Redundancy	14.9	13.3	15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350 and 0.2 M di Na tartrate, VAPOR DIFFUSION, SITTING DROP, temperature 293K