Table 1.
X-ray diffraction data collection and refinement statistics
| THFA | NFLP | T2C | T4C | CPC | |
|---|---|---|---|---|---|
| Space group | C2 | P21212 | P21212 | P21212 | C2 |
| Unit cell parameters (Å,°) | a = 184.03b = 120.17c = 87.87β = 108.92 | a = 164.63b = 88.51c = 115.46 | a = 164.36b = 88.30c = 116.91 | a = 163.16b = 88.00c = 115.79 | a = 109.70b = 178.53c = 87.66β = 106.85 |
| Beamline | ALS 4.2.2 | APS 24-ID-E | APS 24-ID-E | ALS 4.2.2 | ALS 4.2.2 |
| Wavelength (Å) | 1.0000 | 0.9792 | 0.9792 | 1.0000 | 0.9762 |
| Resolution (Å) | 60.1–2.35 (2.40–2.35) | 82.3–1.95 (1.98–1.95) | 95.3–1.75 (1.78–1.75) | 49.2–2.30 (2.35–2.30) | 47.2–1.93 (1.96–1.93) |
| Observationsa | 255,180 | 435,036 | 957,039 | 515,383 | 408,772 |
| Unique reflections | 72,417 | 120,287 | 170,953 | 74,689 | 116,598 |
| Rmerge(I)a | 0.082 (0.579) | 0.080 (1.304) | 0.051 (1.832) | 0.091 (0.915) | 0.055 (0.561) |
| Rmeas(I)a | 0.096 (0.694) | 0.094 (1.525) | 0.056 (2.023) | 0.099 (0.989) | 0.066 (0.664) |
| Rpim(I)a | 0.051 (0.379) | 0.048 (0.774) | 0.023 (0.847) | 0.038 (0.371) | 0.035 (0.350) |
| Mean I/σa | 13.2 (2.0) | 7.2 (0.8) | 13.4 (0.9) | 15.5 (2.2) | 11.9 (1.8) |
| CC1/2a | 0.997 (0.716) | 0.996 (0.483) | 0.999 (0.454) | 0.998 (0.848) | 0.997 (0.770) |
| Completeness (%)a | 96.3 (75.2) | 97.8 (99.7) | 99.8 (99.9) | 99.9 (100) | 96.7 (97.6) |
| Multiplicitya | 3.5 (3.1) | 3.6 (3.8) | 5.6 (5.6) | 6.9 (7.1) | 3.5 (3.5) |
| No. protein residues | 1373 | 1374 | 1378 | 1377 | 1382 |
| No. atoms | |||||
| Protein | 9838 | 9926 | 10,025 | 9952 | 9887 |
| Pro analog | 40 | 50 | 8 | 16 | 16 |
| Water | 284 | 361 | 399 | 207 | 441 |
| Rcrysta | 0.177 (0.244) | 0.187 (0.312) | 0.184 (0.349) | 0.198 (0.223) | 0.189 (0.318) |
| Rfreea | 0.224 (0.340) | 0.209 (0.375) | 0.210 (0.381) | 0.247 (0.286) | 0.219 (0.348) |
| rmsd bonds (Å) | 0.007 | 0.007 | 0.007 | 0.007 | 0.007 |
| rmsd angles (°) | 0.868 | 0.810 | 0.812 | 0.846 | 0.893 |
| Ramachandran plotb | |||||
| Favored (%) | 97.51 | 97.81 | 98.61 | 98.17 | 97.81 |
| Outliers (%) | 0.07 | 0.00 | 0.00 | 0.00 | 0.07 |
| Clashscore (PR)b | 2.94 (100) | 2.05 (100) | 2.38 (99) | 3.35 (100) | 3.18 (99) |
| MolProbity score (PR)b | 1.51 (99) | 1.29 (99) | 1.24 (99) | 1.46 (99) | 1.52 (95) |
| Average B (Å2) | |||||
| Protein | 46.7 | 52.3 | 53.4 | 49.7 | 35.0 |
| Pro analog | 42.5 | 51.5 | 45.5 | 48.2 | 36.0 |
| Water | 36.7 | 45.0 | 48.3 | 36.5 | 32.4 |
| Coord. error (Å)c | 0.30 | 0.25 | 0.23 | 0.27 | 0.22 |
| PDB code | 6XOZ | 6XP0 | 6XP1 | 6XP2 | 6XP3 |
a
Values for the outer resolution shell of data are given in parenthesis.
b
From MolProbity. The percentile ranks (PR) for Clashscore and MolProbity score are given in parentheses.
c
Maximum likelihood-based coordinate error estimate from PHENIX.