Table 1. Data collection, phasing and refinement statistics for mDia1 DID-DD•FH2-DAD complex.
| Data collection | |||||
| Crystal | SeMet #1 (Sea peak) | SeMet #1 (Sea inflection point) | SeMet #2 (Sea peak) | Native | |
| Wavelength (Å) | 0.97937 | 0.97954 | 0.97946 | 0.97937 | |
| Resolution range (Å) | 48.4–2.95 (3.00–2.95) | 48.7–3.20 (3.27–3.20) | 48.6 – 3.45 (3.5–3.45) | 48.5–2.75 (2.81–2.75) | |
| Unique reflections | 102,553 (4,576) | 81,256 (4,919) | 65,944 (3,297) | 123,292 (5,203) | |
| Multiplicity | 3.4 (2.3) | 4.0 (2.6) | 4.2 (4.2) | 3.7 (2.3) | |
| Data completeness (%) | 97.1 (83.7) | 99.2 (90.1) | 100.0 (100.0) | 95.4 (60.5) | |
| R merge (%)b | 8.2 (39.3) | 7.3 (62.9) | 12.7 (56.1) | 5.4 (50.1) | |
| I/σ(I) | 16.6 (1.6) | 20.7 (1.5) | 14.3 (2.7) | 21.3 (1.4) | |
| Wilson B-value (Å2) | 89.5 | 103.2 | 89.7 | 84.0 | |
| Phase determination | |||||
| Anomalous scatterers | selenium, 15 out of 15 possible sites | ||||
| Figure of merit (35.0–2.95 Å) | 0.20 | ||||
| Refinement statistics | |||||
| Resolution range (Å) | 29.9–2.75 (2.85–2.75) | ||||
| No. of reflections R work/Rfree | 122,258/1,799 (8,435/124) | ||||
| Data completeness (%) | 95.8 (67.0) | ||||
| Atoms (non-H protein) | 24,224 | ||||
| R work (%) | 19.9 (35.2) | ||||
| R free (%) | 26.1 (42.6) | ||||
| R.m.s.d. bond length (Å) | 0.009 | ||||
| R.m.s.d. bond angle (°) | 1.35 | ||||
| Mean B-value (Å2) | 101.2 | ||||
| Ramachandran plot (%) (favored/additional/disallowed)c | 94.1/5.5/0.4 | ||||
| Maximum likelihood coordinate error | 0.45 | ||||
| Missing residues, by chain | A: 453–457, 753, 806–828, 1196–1209.B: 131, 193–199, 753, 806–829, 1197–1209.C: 453–457, 753, 806–829, 1197–1209.D: 753, 806–829, 1197-1209. | ||||
Data for the outermost shell are given in parentheses.
a
Bijvoet-pairs were kept separate for data processing.
b
R merge = 100 ΣhΣi|Ih, i— 〈Ih〉|/ΣhΣi Ih,i, where the outer sum (h) is over the unique reflections and the inner sum (i) is over the set of independent observations of each unique reflection.
c
As defined by the validation suite MolProbity [55].