TABLE 2.
Restraints and structural statistics | r.m.s.d. |
|
---|---|---|
〈Sa〉a | Lowest energy | |
Experimental 1H-1H distance restraints | ||
GAF domain (Å) (2444) | ||
Intraresidue (879) | 0.182 ± 0.004 | 0.182 |
Sequential |i − j| = 1 (599) | 0.083 ± 0.004 | 0.079 |
Short range 1 < |i − j| ≤ 5 (468) | 0.116 ± 0.010 | 0.119 |
Long range |i − j| > 5 (498) | 0.113 ± 0.008 | 0.111 |
PVB (Å) (62) | ||
Intraresidue (22) | 0.486 ± 0.030 | 0.471 |
Sequential |i − j| = 1 (3) | 0.0 ± 0.0 | 0.0 |
Short range 1 < |i − j| ≤ 5 (9) | 0.130 ± 0.022 | 0.134 |
Long range |i − j| > 5 (28) | 0.152 ± 0.048 | 0.115 |
Hydrogen bonds (Å) (140) | 0.082 ± 0.005 | 0.083 |
Predicted dihedral restraints (°) (272) | ||
ϕ (136)/ψ (136) | 2.16 ± 0.08 | 2.19 |
Residual dipolar couplings (Hz) (201) | ||
1DNH Pf1 (109) Rb = 10.2% | 1.30 ± 0.04 | 1.44 |
1DCαHα Pf1 (92) Rc = 23.2% | 3.04 ± 0.06 | 3.00 |
Deviations from idealized covalent geometry | ||
Bonds (Å) (2742) | 0.0014 ± 0.0001 | 0.0014 |
Angles (°) (4954) | 0.373 ± 0.002 | 0.370 |
Impropers (°) (1496) | 0.79 ± 0.01 | 0.78 |
Coordinate precisiond | ||
Backbone (N, Cα, C') | 0.33 ± 0.12 | 0.29 |
All non-hydrogen atoms | 0.73 ± 0.10 | 0.63 |
a 〈Sa〉 represents the 10 lowest-energy structures. For 〈Sa〉, each value represents the mean ± S.D. with the number of restraints used to calculate these values shown in parentheses.
b R factor is defined as in XPLOR-NIH (28).
c R and r.m.s.d. of CαHα RDCs are scaled to NH.
d Average r.m.s.d. of the 10 lowest energy structures from the mean coordinates for structured residues 12–50, 72–83, and 94–148.