9Y60

Crystal structure of NSD2 PWWP1 domain in complex with (6R)-6-(3,5-dichlorophenyl)morpholin-3-one (ligand 2)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 43 21 2
Unit cell lengths	51.652, 51.652, 152.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.040 - 2.023
R-factor	0.2234
Rwork	0.221
R-free	0.27250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (21-NOV-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.042	2.269
High resolution limit [Å]	2.023	2.023
Rmerge	0.133	2.539
Rmeas	0.139	2.675
Rpim	0.040	0.827
Number of reflections	8308	415
<I/σ(I)>	11.1	1.7
Completeness [%]	92.7	78.1
Redundancy	12.2	10.3
CC(1/2)	0.999	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	Reservoir: 20% PEG4000, 0.1 M Tris, pH 8.0