TABLE 1.
Crystallographic data and refinement statistics
| Selenomethionine-labeled free IpgB2 | free IpgB2 | IpgB2/RhoA complex A | IpgB2/RhoA complex B | IpgB2/RhoA complex C | |
|---|---|---|---|---|---|
| Data collection statistics | |||||
| Beamline | ESRF (ID23-1) | ESRF (ID23-1) | ESRF (ID23-2) | Rigaku MicroMax 007HF | ESRF (ID23-1) |
| Space group | P4212 | P4212 | P21 | P212121 | P21212 |
| Unit cell dimensions | |||||
| a, b, c (Å) | 116.2 | 114.1 | 82.6 | 75.5 | 77.6 |
| 116.2 | 114.1 | 101.6 | 95.7 | 100.8 | |
| 90.8 | 88.8 | 97.0 | 103.0 | 50.9 | |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 96.4, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.900 | 0.979 | 0.873 | 1.54 | 0.972 |
| Resolution (Å)a | 48.9-2.9 (3.0-2.9) | 22.9-2.3 (2.36-2.3) | 48.2-1.85 (1.9-1.85) | 37.8-2.28 (2.34-2.28) | 42.5-1.68 (1.72-1.68) |
| Unique reflectionsa | 26125 (1950) | 25363 (1205) | 133487 (9777) | 34100 (2183) | 45588 (3248) |
| Multiplicitya | 6.3 (6.4) | 18.2 (6.4) | 3.5 (2.6) | 5.3 (3.5) | 4.7 (4.0) |
| Completeness (%)a | 98.9 (99.9) | 95.4 (63) | 98.4 (97.8) | 98.7 (86.3) | 98.6 (96.9) |
| I/σIa | 26.2 (3.35) | 33.35 (2.56) | 15.11 (2.49) | 9.81 (2.06) | 23.76 (2.64) |
| Rmerge (%)a,b | 4.5 (55.7) | 5.6 (67.5) | 5.2 (49.2) | 13.4 (65.4) | 4.1 (58.8) |
| Wilson B-factor (Å2) | 53.0 | 49.2 | 26.4 | 31.2 | 22.5 |
| Solvent content (%) | 64.9 | 63.8 | 48.0 | 44.5 | 47.4 |
| Refinement statistics | |||||
| Rcrys (%)c | 22.9 | 17.7 | 20.4 | 17.0 | |
| Rfree (%)d | 29.2 | 23.3 | 29.1 | 21.9 | |
| Number of atoms | 3117 | 13880 | 6381 | 3496 | |
| Monomers of IpgB2/RhoA per asymmetric unit r.m.s.d. from ideale | 2/0 | 4/4 | 2/2 | 1/1 | |
| Bond lengths (Å) | 0.014 | 0.014 | 0.016 | 0.023 | |
| Bond angle (°) | 1.589 | 1.423 | 1.661 | 1.975 | |
| Average B-factor (Å2) | 45.8 | 21.6 | 16.8 | 17.3 | |
| Ramachandran plot (%) (most favored regions/allowed/generously allowed/disallowed) | 90.8/8.9/0.3/0 | 94.4/5.6/0.0/0 | 92.8/7.0/0.2/0 | 93.6/6.4/0/0 | |
a Values in parentheses refer to statistics in the highest resolution shell.
b Rmerge = Σ|Iobs − 〈I〉|/ΣIobs.
c Rcrys = (Σ|Fo − Fc|/ΣFo) × 100, where Fo and Fc are the observed and calculated structure-factor amplitudes, respectively.
d Rfree was computed using 5% of the data assigned randomly.
e r.m.s.d., root mean square deviation.