5C91

NEDD4 HECT with covalently bound indole-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-10
Detector	PSI PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	175.200, 38.730, 60.360
Unit cell angles	90.00, 93.13, 90.00

Refinement procedure

Resolution	31.860 - 2.440
R-factor	0.2501
Rwork	0.248
R-free	0.29770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xbf
RMSD bond length	0.005
RMSD bond angle	1.036
Data reduction software	xia2
Data scaling software	xia2 (0.3.6.3)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.200	32.200	2.500
High resolution limit [Å]	2.440	10.910	2.440
Rmerge	0.091	0.018	0.602
Rpim	0.071	0.014	0.472
Total number of observations	47656	566	3418
Number of reflections	15105
<I/σ(I)>	11.2	48.4	2
Completeness [%]	98.2	93.7	98.7
Redundancy	3.2	3.1	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, 35 mM calcium chloride, 5 mM TCEP, 6% PEG400