Table 1.
Data Collection and Refinement Statistics
| harvest timea | 30 days | 14 days |
|---|---|---|
| space group | P21 | P21 |
| unit cell parameters (Å, deg) | a = 101.4, b = 102.1, c = 126.7, = 106.5 | a = 101.0, b = 102.1, c = 126.4, = 106.3 |
| wavelength (Å) | 0.9791 | 1.0000 |
| resolution (Å)b | 121.5–1.74 (1.77–1.74) | 48.4–1.52 (1.55–1.52) |
| observations | 939438 | 1321174 |
| unique refls. | 251763 | 373487 |
| Rmerge (I)b | 0.042 (1.216) | 0.077 (1.377) |
| Rmeas (I)b | 0.049 (1.431) | 0.091 (1.663) |
| Rpim (I)b | 0.025 (0.742) | 0.048 (0.916) |
| mean I/σb | 15.1 (1.0) | 10.9 (0.7) |
| CC1/2b | 0.999 (0.441) | 0.998 (0.354) |
| completeness (%)b | 98.8 (92.3) | 99.1 (91.5) |
| multiplicityb | 3.7 (3.5) | 3.5 (3.1) |
| no. of protein residues | 2394 | 2434 |
| no. of atoms | ||
| protein | 17666 | 18207 |
| FAD | 106 | 106 |
| T2C | 16 | 16 |
| NAD+ | 79 | 88 |
| CME | 30 | N/A |
| water | 1219 | 2366 |
| Rcrystb | 0.168 (0.311) | 0.180 (0.339) |
| Rfreeb,c | 0.200 (0.349) | 0.207 (0.352) |
| rmsd bonds (Å) | 0.006 | 0.005 |
| rmsd angles (deg) | 0.816 | 0.846 |
| Ramachandran plotd | ||
| favored (%) | 98.14 | 98.06 |
| outliers (%) | 0.04 | 0.04 |
| clashscore (PR)d | 2.01 (99) | 2.57 (99) |
| MolProbity score (PR)d | 0.97 (100) | 1.05 (99) |
| average B (Å2) | ||
| protein | 40.3 | 23.5 |
| FDA | 34.7 | 19.5 |
| T2C | 37.2 | 20.5 |
| NAD+ | 56.3 | 20.0 |
| CME | 53.1 | N/A |
| water | 42.0 | 31.0 |
| coord. error (Å)e | 0.21 | 0.21 |
| PDB code | 6UFP | 6VZ9 |
a
The time between setting up the crystallization experiment and flashcooling the crystal.
b
Values for the outer resolution shell of data are given in parentheses.
c
5% test set.
d
From MolProbity. The percentile ranks (PR) for Clashscore and MolProbity score are given in parentheses.
e
Maximum likelihood-based coordinate error estimate from PHENIX.