9R16

Structure of mutant SHP2

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	2023-11-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	45.177, 212.158, 54.921
Unit cell angles	90.00, 96.46, 90.00

Refinement procedure

Resolution	27.780 - 2.627
R-factor	0.2816
Rwork	0.280
R-free	0.30390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.620
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.265	34.265	3.040
High resolution limit [Å]	2.627	6.414	2.627
Rmerge	0.246	0.111	0.770
Rmeas	0.266	0.120	0.834
Rpim	0.101	0.046	0.317
Total number of observations	144690	14206	14234
Number of reflections	21059	2106	2106
<I/σ(I)>	5.71	9.48	2.55
Completeness [%]	89.0	100	51.1
Completeness (spherical) [%]	69.1	100.0	19.5
Completeness (ellipsoidal) [%]	89.0	100.0	51.1
Redundancy	6.87	6.75	6.76
CC(1/2)	0.987	0.993	0.718
Anomalous completeness (spherical)	68.5	99.8	19.1
Anomalous completeness	88.5	99.8	50.7
Anomalous redundancy	3.5	3.5	3.4
CC(ano)	-0.204	-0.482	-0.035
|DANO|/σ(DANO)	0.7	0.5	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.904 Å	0.815, 0.815, 0.815
3.139 Å	0.000, 0.000, 0.000
2.591 Å	-0.579, -0.579, -0.579
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M BICINE pH 8.5 and 17% w/v PEG 4000