7U9I

Co-crystal structure of human CARM1 in complex with MT556 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2020-01-21
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	I 2 2 2
Unit cell lengths	74.269, 98.197, 206.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.210 - 2.000
R-factor	0.2064
Rwork	0.203
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dxj
RMSD bond length	0.008
RMSD bond angle	1.507
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.350	44.350	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.087	0.026	0.836
Rmeas	0.096	0.029	0.927
Rpim	0.040	0.012	0.391
Total number of observations	258148	2796	18852
Number of reflections	49481	532	3771
<I/σ(I)>	13.7	56.6	1.8
Completeness [%]	97.0	85.5	99.9
Redundancy	5.2	5.3	5
CC(1/2)	0.998	0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG3350, 0.2M di-Sodium Tartrate