Table 1.

Structural statistics for human SHIP2-SH2 domain^a

Conformationally restricting constraints b
Distance constraints
Total	1187
Intra-residue (i=j)	277
Sequential (|i-j|=1)	293
Medium-range (1<|i–j|<5)	146
Long-range (|i–j|≥5)	471
Hydrogen bond constraints     Long-range (|i–j|≥5)/total	20/46
Dihedral angle constraints	108
Residue constraint violations b
Average number of distance violations per structure
0.1–0.2Å	6.6
0.2–0.5 Å	2.05
>0.5Å	0
Average RMS distance violation/constraint (Å)	0.02
Maximum distance violation (Å)	0.38
Average number of dihedral angle violations per structure
1–10°	10.65
>10°	0
Average RMS dihedral angle violation/constraint (degree)	1.07
Maximum dihedral angle violation (degree)	8.8
RMSD from average coordinates b,c
Backbone /Heavy atoms (Å)	0.7/1.3
Ramachandran plot statistics b,c
Most favored/Allowed regions (%)	96.7/3
Disallowed regions (%)	0.2
Global quality scores(raw/Z-score) b
Verify3D	0.37/ −1.44
Prosall	0.45/−0.83
Procheck(phi-psi) c	−0.37/−1.14
Procheck(all) c	−0.30/−1.77
Molprobity clash	13.48/−0.79
RPF Scores d
Recall/Precision	0.98/0.90
F-measure/ DP-score	0.94/0.77

^aStructural statistics were computed for the ensemble of 20 deposited structures.

^bCalculated using the PSVS 1.4 program. Residues (20–117) were analyzed.

^cOrdered residues ranges (with the sum of φ and ψ order parameters > 1.8): 28–38, 42–49, 55–70, 78–82, 87–104, 113–115.

^dRPF scores reflected the goodness-of-fit of the final ensemble of structures including disordered residues to the NMR data.