Table 2.
Diffraction data collection and refinement statistics
| GWT-d2 | QF-RN | GWT-d3 | GWT-d3-(7) | GWT-f5-(6) | GWT-f5-(7) | RN-(6) | |
|---|---|---|---|---|---|---|---|
| Data Collection | BL 7-1 | BL 7-1 | BL 11-1 | BL 7-1 | BL 11-1 | BL 7-1 | BL 11-1 |
| Wavelength (Å) | 0.9794 | 0.9794 | 0.97945 | 0.9794 | 0.97945 | 0.9794 | 0.97945 |
| Space Group | P2(1)2(1)2 | P2(1)2(1)2 | P2(1)2(1)2 | P2(1)2(1)2 | P2(1)2(1)2 | P2(1)2(1)2 | P2(1)2(1)2 |
| Unit cell (Å and °) | 85.1, 85.2, 87.7 | 85.6, 85.4, 88.3 | 85.2 85.5, 88.1 | 85.5 86.1, 88.7 | 85.5 86.4, 88.1 | 85.5 85.3, 87.9 | 85.5, 86.0, 88.0 |
| Resolution (Å) | 50.0 – 2.00 | 50.0 - 1.95 | 50.0 - 1.89 | 50.0 - 1.95 | 50.0 - 1.77 | 50.0 – 2.1 | 50.0 - 1.60 |
| last shell (Å)* | 2.07-2.00 | 2.02-1.95 | 1.95-1.89 | 2.02-1.95 | 1.83-1.77 | 2.18-2.10 | 1.66-1.60 |
| Observations | 418098 | 467416 | 768808 | 515722 | 1250181 | 303570 | 1586065 |
| Unique Observations | 43780 | 47614 | 52186 | 48549 | 64191 | 72161 | 86462 |
| Redundancy | 9.5 (9.2) | 9.8 (8.8) | 14.7 (14.5) | 10.6 (10.4) | 19.5 (14.1) | 4.2 (4.2) | 18.3 (13) |
| Completeness (%) | 99.9 (100) | 99.9 (99.7) | 99.9 (100) | 99.7 (99.9) | 99.6 (95.8) | 100 (100) | 100 (99.7) |
| Mean I/σI | 23.0 (6.7) | 22.8 (6.8) | 23.4 (10.5) | 19.1 (6.1) | 44.6 (17.3) | 23.3 (6.0) | 38.2 (8.8) |
| Rsym (%)† | 10.8 (38.2) | 11.6 (35.5) | 10.8 (32.3) | 11.8 (46.1) | 6.5 (19.5) | 6.3 (39.5) | 7.5 (31.4) |
| Refinement | |||||||
| Residues in molecule A | D35-T361 | D35-T361 | D35-T361 | D35-T361 | R36-A259, N265-T361 | D35-T361 | D35-T361 |
| Residues in molecule B | D35-I260, N265-R363 | R36-I260, S267-T361 | R36-I260, L262-T361 | D35-T361 | D35-I260, N265-T361 | D35-I260 A266-T361 |
D35-G261 N265-T361 |
| Solvent atoms | 378 | 439 | 372 | 368 | 559 | 316 | 608 |
| Rwork/Rfree (%)‡ | 21.6/24.6 | 20.1/23.2 | 23.3/25.3 | 22.0/24.7 | 21.6/23.3 | 20.3/23.5 | 20.9/22.8 |
| r.m.s.d. bond lengths (Å) | 0.014 | 0.015 | 0.015 | 0.013 | 0.013 | 0.016 | 0.012 |
| r.m.s.d. bond angles (°) | 1.67 | 1.61 | 1.66 | 1.63 | 1.63 | 1.63 | 1.59 |
| Ramachandran plot (%) | |||||||
| Most favored regions | 88.5 | 89.8 | 89.3 | 89.9 | 89 | 89.4 | 89.3 |
| Additional allowed regions | 10.6 | 9.3 | 10 | 9.4 | 10.3 | 9.9 | 10 |
| Generously allowed regions | 0.9 | 0.9 | 0.7 | 0.7 | 0.7 | 0.7 | 0.7 |
| Disallowed regions | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| PDB ID | 3UR2 | 3UPM | 3URA | 3URN | 3URB | 3URQ | 3UR5 |
*
Values in parentheses are the statistics for the highest resolution shell of data.
†
Rsym = Σ | Ihkl − <I> |/S<I>, where <I> is the average individual measurement of Ihkl.
‡
Rwork = (S |Fobs−Fcalc|)/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively. Rfree is calculated the same as Rwork, but from the data (5%) that were excluded from the refinement.