Table 1 Evaluation of unoptimized and optimized ensembles with experimental data.
Experimental data type | UNOPTIMIZED | OPTIMIZED | ||
|---|---|---|---|---|
X-EISD Score | RMSD | X-EISD Score | RMSD | |
RANDOM | ||||
267 CSs (ppm) | 99.6 (0.8) | 0.58 (0.01) | 103.6 (0.7) | 0.55 (0.01) |
47 JCs (Hz) | −82.2 (4.1) | 0.91 (0.01) | −25.7 (2.4) | 0.70 (0.01) |
28 RDCs (Hz) | −59.7 (1.1) | 1.23 (0.06) | −55.4 (0.6) | 0.98 (0.04) |
93 NOEs (Å) | 497.3 (5.4) | 4.63 (0.23) | 528.5 (1.5) | 3.06 (0.10) |
68 PREs (Å) | −238.4 (186.3) | 6.11 (0.74) | 450.0 (4.4) | 1.24 (0.12) |
smFRET <E> | −17.4 (13.4) | 0.14 (0.04) | 6.9 (0.1) | 0.01 (0.00) |
Rh (Å) | −0.9 (0.3) | 0.78 (0.30) | −0.4 (0.0) | 0.14 (0.10) |
SAXS (Intensity) | 448.9 (2.9) | 0.004 (0.001) | 456.3 (0.4) | 0.002 (0.000) |
ENSEMBLE | ||||
267 CSs (ppm) | 108.7 (0.7) | 0.52 (0.01) | 110.1 (0.4) | 0.51 (0.00) |
47 JCs (Hz) | 34.4 (1.8) | 0.30 (0.02) | 43.3 (0.5) | 0.18 (0.01) |
28 RDCs (Hz) | −51.8 (0.6) | 0.70 (0.05) | −50.4 (0.2) | 0.56 (0.03) |
93 NOEs (Å) | 517.7 (5.7) | 3.80 (0.36) | 539.0 (0.6) | 2.33 (0.05) |
68 PREs (Å) | 0.55 (0.01) | 3.33 (0.80) | 458.7 (4.2) | 0.92 (0.11) |
smFRET <E> | 0.70 (0.01) | 0.07 (0.03) | 7.0 (0.0) | 0.00 (0.00) |
Rh (Å) | 0.98 (0.04) | 0.30 (0.11) | −0.8 (0.0) | 0.71 (0.04) |
SAXS (Intensity) | 3.06 (0.10) | 0.004 (0.001) | 457.9 (0.2) | 0.001 (0.000) |
MIXED | ||||
267 CSs (ppm) | 110.1 (0.9) | 0.49 (0.01) | 111.5 (0.5) | 0.49 (0.01) |
47 JCs (Hz) | −6.1 (7.1) | 0.60 (0.04) | 41.4 (0.7) | 0.21 (0.01) |
28 RDCs (Hz) | −54.7 (0.9) | 0.93 (0.06) | −50.7 (0.3) | 0.60 (0.03) |
93 NOEs (Å) | 514.2 (4.7) | 3.91 (0.25) | 539.4 (0.7) | 2.28 (0.07) |
68 PREs (Å) | 155.5 (142.8) | 3.89 (0.77) | 458.6 (4.3) | 0.92 (0.11) |
smFRET <E> | −4.6 (8.3) | 0.10 (0.04) | 6.9 (0.0) | 0.01 (0.00) |
Rh (Å) | −0.5 (0.1) | 0.25 (0.18) | −0.7 (0.0) | 0.69 (0.05) |
SAXS (Intensity) | 451.9 (2.6) | 0.004 (0.001) | 458.0 (0.2) | 0.001 (0.000) |
