9H9T

Crystal structure of NEDD4 HECT domain in complex with covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.9999
Spacegroup name	C 1 2 1
Unit cell lengths	176.372, 38.926, 59.694
Unit cell angles	90.00, 91.17, 90.00

Refinement procedure

Resolution	59.700 - 2.170
R-factor	0.2202
Rwork	0.219
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.758
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.700	2.210
High resolution limit [Å]	2.170	2.170
Rmerge	0.057	0.666
Number of reflections	21848	2500
<I/σ(I)>	12.3	1.8
Completeness [%]	99.9	97.2
Redundancy	4.9
CC(1/2)	0.999	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	100 mM MES pH 6.0 8-10% PEG 400 20% glycerol 1-4 mM inhibitor (0.25-1% DMSO)