6KYK

Crystal structure of Shank3 NTD-ANK mutant in complex with Rap1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	171.032, 54.107, 203.110
Unit cell angles	90.00, 109.51, 90.00

Refinement procedure

Resolution	49.000 - 2.820
R-factor	0.2433
Rwork	0.240
R-free	0.29980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g4x 4dxa
RMSD bond length	0.007
RMSD bond angle	1.483
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	2.860
High resolution limit [Å]	2.810	7.620	2.810
Rmerge	0.150	0.065	0.948
Rmeas	0.164	0.071	1.042
Rpim	0.065	0.029	0.421
Total number of observations	242504
Number of reflections	40063	2143	1812
<I/σ(I)>	4.2
Completeness [%]	94.0	94.7	85.4
Redundancy	6.1	6	5.6
CC(1/2)		0.995	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	289	0.1M bicine (pH8.5), 1% Dextran sulfate sodium salt, 5% PEG 20000, 10% PEG 1500