TABLE 1.
Data collection and structure refinement statistics of C3cer-RhoA complexes
| apo-C3cer-RhoA(GTP) | NADH-C3cer-RhoA(GTP) | NADH-C3cer-RhoA(GDP) | |
|---|---|---|---|
| Data collection | |||
| group | P32 | P32 | P32 |
| Cell dimensions | |||
| a, b, c (Å) | 50.75, 50.75, 135.87 | 50.42, 50.42, 136.67 | 50.48, 50.48, 136.67 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| X-ray source | PF BL-5A | Rigaku MicroMax-007 HF | PF-AR NW-12A |
| Wavelength (Å) | 1.00 | 1.54 | 1.00 |
| Resolution range (Å) | 50.00–1.80 (1.86–1.80) | 50.00–2.50 (2.59–2.50) | 50.00–2.50 (2.59–2.50) |
| Observed reflections | 205,280 | 73,141 | 63,158 |
| Rmeasa | 0.074 (0.859) | 0.090 (0.912) | 0.127 (1.336) |
| Rpimb | 0.031 (0.367) | 0.038 (0.428) | 0.059 (0.628) |
| CC½c | 0.998 (0.823) | 0.998 (0.703) | 0.994 (0.449) |
| I/σI (%) | 21.4 (2.2) | 21.0 (2.6) | 17.4 (2.0) |
| Completeness (%) | 100.0 (100.0) | 99.9 (99.9) | 99.6 (100.0) |
| Redundancy | 5.7 (5.4) | 5.5 (4.4) | 4.7 (4.4) |
| Refinement | |||
| Resolution (Å) | 45.29-1.80 | 45.56-2.50 | 45.56-2.50 |
| Rwork/Rfree (%)d | 17.7 / 22.3 | 19.6 / 25.4 | 21.1 / 24.6 |
| Overall B-factors (Å2)e | 32.8 | 49.7 | 45.9 |
| r.m.s.d. | |||
| Bond lengths (Å) | 0.008 | 0.010 | 0.020 |
| Bond angles (°) | 1.34 | 1.25 | 1.74 |
| Ramachandran plot | |||
| Favored regions (%) | 91.2 | 89.4 | 93.5 |
| Allowed regions (%) | 8.8 | 10.6 | 6.5 |
| Outliers (%) | 0.0 | 0.0 | 0.0 |
| PDB ID | 4XSG | 4XSH | 5BWM |
a Rmeas = Σhkl{N(hkl)/[N(hkl) − 1]}1/2Σi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl), where Ii(hkl) are the observed intensities.
b Rpim = Σhkl{1/[N(hkl) − 1]}1/2Σi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl), where Ii(hkl) are the observed intensities, 〈I(hkl)〉 is the average intensity, and N(hkl) is the multiplicity of reflection hkl.
c CC½ = percentage of correlation between intensities from random half-data sets. CC½ is calculated according to the formula found in Ref. 54.
d Rwork = Σhkl‖Fobs | − |Fcalc‖/Σhkl|Fobs|. Rfree is the cross-validation R-factor for the test set (5%) of reflections omitted from model refinement.
e Obtained by TLS refinement in Refmac5 of CCP4i.