6KYH

Crystal structure of Shank3 NTD-ANK A42K mutant in complex with HRas

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91904
Spacegroup name	P 1 21 1
Unit cell lengths	80.569, 154.464, 116.949
Unit cell angles	90.00, 108.35, 90.00

Refinement procedure

Resolution	46.750 - 3.300
R-factor	0.2283
Rwork	0.227
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g4x 6amb
RMSD bond length	0.009
RMSD bond angle	1.482
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.360
High resolution limit [Å]	3.300	8.940	3.300
Rmerge	0.232	0.065	0.737
Rmeas	0.276	0.078	0.884
Rpim	0.147	0.043	0.483
Total number of observations	137645
Number of reflections	40509	2058	2006
<I/σ(I)>	2.2
Completeness [%]	99.3	98.8	98.9
Redundancy	3.4	3.2	3.2
CC(1/2)		0.992	0.546

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	289	0.1M bicine (pH8.5), 3% Dextran sulfate sodium salt, 15% PEG 20000