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. Author manuscript; available in PMC: 2013 Jan 11.
Published in final edited form as: Structure. 2012 Jan 11;20(1):41–55. doi: 10.1016/j.str.2011.11.013

Table 1.

Structural statistics and ensemble quality of EphA2:SHIP2 SAM:SAM complex.

HADDOCKa HADDOCKb MDa MDb
RMSDs from the mean structure (Å)
RMSD of backbone atoms 1.0 ± 0.4 1.2 ± 0.4 2.7 ± 0.3 2.5 ± 0.4
RMSD of heavy atoms 1.2 ± 0.4 1.5 ± 0.4 2.8 ± 0.3 2.6 ± 0.4
MOLPROBITY packing Z-score 0.72 1.53 0.68 −0.89
RMS deviations
NOE distances (Å) 0.31 ± 0.03 0.22 ± 0.07 0.78 ± 0.18 0.23 ± 0.07
Bonds (Å) 1.30×10−2± 2.1×10−4 1.61×10−2± 7.7×10−5 1.43×10−2± 1.1×10−4 1.65×10−2± 8.6×10−5
Angles (°) 0.71 ± 0.09 0.48 ± 0.01 1.09 ± 0.20 0.48 ± 0.01
Impropers (°) 1.15 ± 0.13 0.67 ± 0.02 1.53 ± 0.21 0.65 ± 0.03
Q-factor of RDC (%)
sani1 26.8 ± 1.7 28.4 ± 1.0 29.1 ± 2.4 29.1 ± 1.0
sani2 28.8 ± 1.2 29.9 ± 1.3 31.2 ± 4.1 31.1 ± 1.6
Ramachandran analysisc
Most favored regions 87.2% 88.7% 92.5% 90.9%
Allowed regions 12.5% 11.0% 7.3% 8.8%
Generously allowed regions 0.3% 0.2% 0.2% 0.3%
Disallowed regions 0.0% 0.0 0.0% 0.0%
a

: statistics were calculated in XPLOR-NIH (only the orientation of RDC axes were refined) for 15 cluster1 structures from HADDOCK and from the MD trajectory (1 – 15 ns)

b

: obtained from the refinement using XPLOR-NIH of the structures in a).

c

: PROCHECK (Laskowski et al., 1996).