9AY9

Co-crystal structure of human PRMT9 in complex with MRK-990 inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	84.374, 223.078, 84.698
Unit cell angles	90.00, 90.23, 90.00

Refinement procedure

Resolution	46.580 - 2.220
R-factor	0.209
Rwork	0.208
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.220	6.020	2.220
Rmerge	0.107	0.057	0.829
Rmeas	0.120	0.064	0.938
Rpim	0.052	0.027	0.429
Total number of observations	801919
Number of reflections	151743	7715	7594
<I/σ(I)>	8
Completeness [%]	97.9	98.3	98.4
Redundancy	5.3	5.2	4.6
CC(1/2)	0.993	0.994	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% (w/v) PEG 3350, 0.2 M Ammonium Nitrate