TABLE 1.
Data collection, phasing, and refinement statistics
Values in parentheses correspond to the highest resolution shell. Values of the Ramachandran plot were calculated with MolProbity (31). Other corresponds to ions and small organic molecules that should not be confused with biologically relevant ligands of MalQ. rh, high energy remote; pk, peak; ip, inflection point; rl, low energy remote.
| Apo-MalQ | MalQ·maltose | MalQ(SeMet)·AGA | ||||
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P2221 | P1 | P212121 | |||
| Unit cell (Å); (°) | 85.3, 106.1, 217.7; 90, 90, 90 | 75.1, 77.0, 128.4; 76.1, 75.5, 66.3 | 65.0, 75.8, 163.7; 90, 90, 90 | |||
| Wavelength (Å) | 0.9184 | 0.9184 | 0.9786 (rh) | 0.9798 (pk) | 0.9800 (ip) | 0.9821 (rl) |
| Resolution (Å) | 34.0–2.80 (2.90–2.80) | 34.2–2.10 (2.20–2.10) | 50.0–2.30 (2.44–3.30) | 50.0–2.30 (2.44–2.30) | 50.0–2.30 (2.44–2.30) | 50.0–2.05 (2.17–2.05) |
| Completeness (%) | 99.5 (99.9) | 94.3 (96.4) | 99.4 (98.5) | 99.4 (98.3) | 99.4 (98.2) | 99.6 (98.7) |
| Unique reflections | 49,608 (4885) | 138,781 (18,524) | 69,132 (11,085) | 69,158 (11,064) | 69,155 (11,067) | 97,865 (15,684) |
| Multiplicity | 5.2 (5.3) | 2.1 (2.1) | 3.2 (3.2) | 3.2 (3.2) | 3.2 (3.2) | 3.9 (3.8) |
| Mean I/σI | 13.5 (2.8) | 12.0 (3.0) | 9.7 (1.8) | 9.5 (1.7) | 10.2 (1.9) | 12.0 (2.1) |
| Rmeas (%) | 14.6 (74.5) | 7.9 (53.5) | 12.0 (76.0) | 12.1 (78.1) | 11.2 (71.2) | 8.7 (76.1) |
| Wilson B-factor (Å2) | 38.2 | 36.5 | 40.2 | 40.1 | 40.2 | 38.9 |
| Experimental phasing | ||||||
| No. of selenium sites | 21/21 | |||||
| Map correlation (%) | 66.7 | |||||
| Figure of merit (%) | 63.5 | |||||
| Refinement | ||||||
| Resolution (Å) | 34.35–2.80 (2.87–2.80) | 34.23–2.10 (2.16–2.10) | 47.25–2.10 (2.15–2.10) | |||
| No. of reflections working | 47,198 (3412) | 131,810 (9981) | 45,668 (3322) | |||
| No. of reflections test | 2410 (194) | 6970 (516) | 2433 (168) | |||
| Rcryst (%) | 18.0 (29.4) | 22.1 (29.4) | 16.9 (24.3) | |||
| Rfree (%) | 22.4 (34.0) | 25.8 (33.1) | 20.5 (24.4) | |||
| Molecules/ligands | 2/− | 3/1 | 1/1 | |||
| No. of atoms, protein/ligand/waters/other | 10,994/−/187/− | 16,350/23/467/28 | 5421/76/226/4 | |||
| B values (Å2) protein/ligand/waters/other | 42.3/−/25.6/− | 39.5/55.3/33.9/43.7 | 39.4/39.6/38.5/40.8 | |||
| Ramachandran plot, favored/outlier | 1342/0 | 1988/0 | 663/0 | |||
| r.m.s.d. bonds (Å)/angles (°) | 0.01/1.09 | 0.01/1.27 | 0.01/1.40 | |||