6NM4

Crystal structure of SAM-bound PRDM9 in complex with MRK-740 inhibitor

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	2018-02-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	38.026, 74.800, 141.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.880 - 2.580
R-factor	0.2098
Rwork	0.207
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ijd
RMSD bond length	0.011
RMSD bond angle	1.537
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.880	39.880	2.690
High resolution limit [Å]	2.580	8.940	2.580
Rmerge	0.129	0.038	1.655
Rmeas	0.139	0.042	1.772
Rpim	0.051	0.017	0.628
Number of reflections	13290	387	1591
<I/σ(I)>	10.7
Completeness [%]	99.6	99.4	100
Redundancy	7.3	6.3	7.8
CC(1/2)	0.997	0.997	0.495

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Bis-Tris, pH 6.0, 0.2 M ammonium acetate, 24.5% PEG3350