5NV2

Human DNMT3B PWWP domain in complex with N-isopropyl-1,5-dimethylhexylamine (Metron S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978570
Spacegroup name	P 32 2 1
Unit cell lengths	74.630, 74.630, 156.670
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.620 - 2.029
R-factor	0.2032
Rwork	0.201
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qkj
RMSD bond length	0.008
RMSD bond angle	1.102
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.620	2.150
High resolution limit [Å]	2.029	2.030
Rmerge	0.042	0.870
Number of reflections	33473	5331
<I/σ(I)>	26.76	2.38
Completeness [%]	99.9	99.2
Redundancy	9.8	9.9
CC(1/2)	1.000	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M MES,0.2 M Li2SO4, 23-33% PEG 3350