8B10

Crystal Structure of Shank2-SAM mutant domain - L1800W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976200
Spacegroup name	C 2 2 21
Unit cell lengths	58.940, 135.282, 131.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.000 - 1.950
R-factor	0.2098
Rwork	0.207
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8atj
RMSD bond length	0.005
RMSD bond angle	0.746
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.071	1.322
Rmeas	0.074	1.379
Rpim	0.020	0.386
Number of reflections	38500	3620
<I/σ(I)>	20.4	1.8
Completeness [%]	99.1	95.6
Redundancy	13.5	12.2
CC(1/2)	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292.15	Bis Tris buffer, Polyethylene glycol monomethyl ether 2000