Table 1.
Crystallographic data and refinement statistics for alanine:glyoxylate aminotransferase 1 (AGT1) crystals.
| Crystal | AGT1 native PDB ID 6PK3 | AGT with 20 mM Ser PDB ID 6PK1 |
|---|---|---|
| Wavelength (Å) | 1.54 | 1.54 |
| Resolution range (Å) | 22.6–2.18 (2.26–2.18) | 22.16–2.10 (2.18–2.10) |
| Space group | P21212 | P21212 |
| Unit cell (Å) | a = 139.18, b = 62.29, c = 97.01 | a = 139.18, b = 62.38, c = 96.98 |
| No. molecules/a.u. | 2 | 2 |
| Total measurements | 131,288 | 236,629 |
| Unique reflections | 39,728 (2,057) | 45,371 (2,622) |
| Multiplicity | 3.7 (1.8) | 5.0 (2.5) |
| Completeness (%) | 89.1 (46.8) | 90.6 (53.0) |
| Mean I/σ(I) | 15.4 (3.5) | 16.0 (3.8) |
| Wilson B-factor | 23.6 | 19.62 |
| R-merge | 0.077 (0.209) | 0.10 (0.25) |
| R-meas | n.a.* | 0.11 (0.30) |
| R-pim | n.a.* | 0.04 (0.16) |
| CC1/2 | n.a.* | 0.99 (0.93) |
| Reflections used in refinement | 39,723 (2,058) | 45,359 (2,624) |
| Reflections used for R-free | 2,789 (140) | 3,184 (172) |
| R cryst | 0.139 (0.183) | 0.115 (0.162) |
| R free | 0.170 (0.202) | 0.166 (0.225) |
| Number of nonhydrogen atoms | 6,650 | 6,685 |
| Macromolecules | 6,272 | 6,224 |
| Ligands | 36 | 39 |
| Solvent | 342 | 422 |
| Protein residues | 799 | 801 |
| RMS (bonds) | 0.003 | 0.015 |
| RMS (angles) | 0.55 | 1.13 |
| Ramachandran favored (%) | 97.4 | 96.6 |
| Ramachandran allowed (%) | 2.6 | 3.4 |
| Ramachandran outliers (%) | 0.0 | 0.0 |
| Rotamer outliers (%) | 0.59 | 0.74 |
| Clashscore | 1.66 | 1.59 |
| Average B-factor | 28.2 | 26.0 |
| Macromolecules | 27.7 | 25.4 |
| Ligands | 37.9 | 24.1 |
| Solvent | 36.0 | 33.8 |
| Number of TLS groups | 11 | 15 |
*These statistics were unavailable in the version of SCALEPACK used to process the data.
Statistics for the highest-resolution shell are shown in parentheses.
Data for both crystals were collected at room temperature.