Table 1.
Data Collection Statistics for LsALDH16
| apo | NAD+ | NADH | C295A-pNPA | |
|---|---|---|---|---|
| Beamline | ALS 4.2.2 | APS 24-ID-C | ALS 4.2.2 | APS 24-ID-C |
| Space group | P21212 | P21212 | P21212 | P212121 |
| Unit cell parameters (Å, °) | a = 79.6, | a = 79.0, | a = 79.7, | a = 79.4, |
| b = 159.4, | b = 159.0, | b = 159.1, | b = 119.6, | |
| c = 62.7 | c = 62.44 | c = 62.7 | c = 158.7 | |
| Wavelength (Å) | 1.000 | 0.979 | 1.000 | 0.979 |
| Resolution (Å)a | 62.7 – 1.95 (2.00 – 1.95) | 79.5– 1.65 (1.68 – 1.65) | 62.7 – 2.30 (2.38 – 2.30) | 120 – 1.49 (1.51 – 1.49) |
| Observationsa | 374502 (15267) | 550661 | 151496 (14785) | 1628079 (71434) |
| Unique reflectionsa | 57273 (3249) | 92182 | 36080 (3487) | 243674 (11001) |
| Rmerge(I)a | 0.061 (0.255) | 0.101 (0.597) | 0.109 (0.406) | 0.120 (1.610) |
| Rmeas(I)a | 0.073 (0.318) | 0.121 (0.842) | 0.142 (0.528) | 0.142 (1.898) |
| Rpim(I)a | 0.038 (0.185) | 0.065 (0.593) | 0.090 (0.335) | 0.075 (0.994) |
| Mean I/σa | 21.1 (4.7) | 10.0 (1.2) | 9.2 (3.0) | 8.8 (0.9) |
| Mean CC1/2a | 0.998 (0.941) | 0.993 (0.471) | 0.992 (0.848) | 0.998 (0.440) |
| Completeness (%)a | 97.1 (80.0) | 96.8 (73.7) | 99.4 (99.9) | 99.8 (90.8) |
| Multiplicitya | 6.5 (4.7) | 6.0 (2.3) | 4.2 (4.2) | 6.7 (6.5) |
| Wilson B-factor (Å2) | 15.9 | 19.7 | 21.6 | 17.4 |
| No. protein residues | 750 | 751 | 751 | 1504 |
| No. of atoms | ||||
| Protein | 5567 | 5622 | 5555 | 11165 |
| NAD(H) | N/A | 27 | 44 | N/A |
| pNPA | N/A | N/A | N/A | 26 |
| Water | 821 | 748 | 423 | 1224 |
| Rworka | 0.1538 (0.2008) | 0.1686 (0.2767) | 0.1716 (0.2294) | 0.1916 (0.3414) |
| Rfreea,b | 0.1938 (0.2274) | 0.2000 (0.3246) | 0.2235 (0.3117) | 0.2158 (0.3536) |
| RMSD bonds (Å) | 0.007 | 0.006 | 0.007 | 0.005 |
| RMSD angles (°) | 0.805 | 0.810 | 0.827 | 0.807 |
| Ramachandran plotc | ||||
| Favored (%) | 97.46 | 98.13 | 97.33 | 97.73 |
| Outliers (%) | 0.13 | 0.13 | 0.13 | 0.13 |
| Clashscore (PR)c | 1.44 (100) | 1.68 (99) | 1.79 (100) | 1.61 (99) |
| MolProbity score (PR)c | 0.98 (100) | 0.99 (100) | 1.35 (100) | 0.97 (100) |
| Average B-factor (Å2) | ||||
| Protein | 17.5 | 22.4 | 23.7 | 20.4 |
| NAD(H) | N/A | 21.7 | 39.3 | N/A |
| pNPA | N/A | N/A | N/A | 42.8 |
| Water | 29.1 | 34.5 | 27.3 | 29.3 |
| Coordinate error (Å)d | 0.16 | 0.17 | 0.24 | 0.21 |
| PDB ID | 6MVR | 6MVS | 6MVT | 6MVU |
a
Values for the outer resolution shell of data are given in parentheses.
b
5 % test set.
c
From MolProbity. The percentile ranks (PR) for Clashscore and MolProbity score are given in parentheses.
d
Maximum likelihood-based coordinate error estimate reported by phenix.refine.