TABLE 1:
Crystallographic data, phasing, and refinement statistics.
| Structure | Msps TOG 4 | ch-TOG TOG 4 | ||
|---|---|---|---|---|
| Crystal | Native | SeMet | Native | SeMet |
| PDB code | 4QMH | 4QMI | 4QMJ | |
| Space group | P1 | P1 | P212121 | P43212 |
| Unit cell | ||||
| a, b, c (Å) | 31.8, 32.6, 59.8 | 31.7, 32.4, 60.1 | 64.4, 74.3, 93.7 | 79.1, 79.1, 68.5 |
| α, β, γ (deg) | 100.1, 95.2, 110.0 | 100.1, 95.1, 109.7 | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 1.12714 | 0.97957 | 1.00000 | 0.97926 |
| dmin (Å) | 1.65 (1.71–1.65) | 1.90 (1.97–1.90) | 1.90 (1.97–1.90) | 2.5 (2.59–2.50) |
| Number of observations: measured/unique | 45402 (3809)/25054 (2355) | 64094 (5383)/33239 (3229) | 255235 (22145)/35954 (3515) | 106775 (9490)/14453 (1438) |
| Redundancy | 1.9 (1.6) | 2.0 (1.7) | 7.1 (6.3) | 7.4 (6.6) |
| Completeness (%) | 95.3 (88.9) | 96.6 (93.8) | 100.0 (100.0) | 99.9 (99.7) |
| I/σ | 33.0 (5.7) | 29.5 (14.7) | 22.9 (4.7) | 19.9 (3.3) |
| Rsym (%)a | 2.1 (11.7) | 2.2 (4.8) | 8.2 (42.8) | 9.5 (49.7) |
| Resolution (Å) at which anomalous completeness >85% for I/σI > 5, > 3, > 2 | — | 2.0, 1.9, 1.9 | — | 3.4, 3.1, 2.9 |
| SAD phasing: overall log-likelihood gain/figure of merit | — | 160751/0.741 (0.726) | — | 79522/0.36 (0.20) |
| Figure of meritb centrics/acentrics | — | 0 (0)/0.75 (0.75) | — | 0.12 (0.11)/0.42 (0.22) |
| Figure of meritb after density modification centrics/acentrics | — | 0 (0)/0.83 (0.74) | — | 0.61 (0.24)/0.66 (0.35) |
| Figure of meritb | 0.89 (0.85) | — | 0.87 (0.84) | 0.81 (0.83) |
| Refinement (Å) | 29.9–1.65 (1.69–1.65) | — | 48.7–1.90 (1.95– 1.90) | 28.0–2.50 (2.65–2.50) |
| R valuec | 15.7 (21.0) | — | 17.5 (21.0) | 20.8 (20.8) |
| Rfreed | 18.7 (30.2) | — | 21.5 (28.5) | 27.6 (29.4) |
| rmsd bond lengths (Å) | 0.006 | — | 0.007 | 0.008 |
| rmsd bond angles (deg) | 1.00 | — | 1.07 | 1.20 |
| Mean B (min/max) (Å2) | 18.2 (4.6/74.6) | — | 21.4 (5.7/78.6) | 37.9 (17.9/131.9) |
| Number of protein atoms/solvent atoms | 1805/401 (2 SO4) | — | 3541/360 | 1790/48 |
Values in parentheses are for the highest-resolution shells unless otherwise denoted.
aRsym = ΣhΣi ∣Ii(h) − < I(h) >∣/ΣhΣi Ii(h), where Ii(h) is the integrated intensity of the ith measurement and < I(h) > is the mean of all measurements of I(h) for Miller indices h.
bFigure of merit is the weighted mean of the cosine of the deviation from αbest.
cR value = Σ(∣Fobs∣ − k∣Fcalc∣)/Σ∣Fobs∣.
dRfree is calculated using a 10% subset of the data that is removed randomly from the original data and excluded from refinement.