5XMC

Crystal structure of the auto-inhibited Nedd4 family E3 ligase Itch

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.975
Spacegroup name	P 21 21 21
Unit cell lengths	69.586, 77.084, 130.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.593 - 2.600
R-factor	0.2159
Rwork	0.213
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tug
RMSD bond length	0.008
RMSD bond angle	1.059
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.071	0.042	0.498
Rmeas	0.080	0.047	0.559
Rpim	0.036	0.021	0.250
Number of reflections	22580
<I/σ(I)>	6.7
Completeness [%]	99.7	98.2	100
Redundancy	4.7	4.3	4.8
CC(1/2)		0.997	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.5	289	50mM citric acid, 50mM Bis-Tris propone, pH 5.5, 16% PEG 3350