TABLE 1.
Data collection and refinement statistics for mKAT III crystals
| Parameter | Value or description
|
||
|---|---|---|---|
| mKAT III | mKAT III-Gln | mKAT III-kynurenine | |
| Space group | P43212 | P43212 | P43212 |
| Unit cell | |||
| a = b (Å) | 91.8 | 91.6 | 91.5 |
| c (Å) | 233.6 | 232.5 | 233.5 |
| α = β = γ (°) | 90.0 | 90.0 | 90.0 |
| Data collection | |||
| X-ray sourcea | BNL-X29 | BNL-X29 | BNL-X29 |
| Wavelength (Å) | 1.0809 | 1.0809 | 1.0809 |
| Resolution (Å)b | 2.60 (2.69-2.60) | 2.26 (2.34-2.26) | 2.80 (2.90-2.80) |
| Total no. of reflections | 302,180 | 465,071 | 287,431 |
| No. of unique reflections | 32, 023 | 47,345 | 25,229 |
| R mergeb | 0.15 (0.52) | 0.09 (0.43) | 0.12 (0.39) |
| I/sb | 8.9 (1.1) | 12.6 (1.1) | 11.2 (1.6) |
| Redundancyb | 10.4 (2.0) | 10.3 (2.1) | 11.9 (3.7) |
| Completeness (%)b | 91.1 (57.4) | 95.4 (64.5) | 95.6 (67.3) |
| Refinement statistics | |||
| Rwork (%) | 19.6 | 17.5 | 19.2 |
| Rfree (%) | 24.6 | 22.1 | 23.7 |
| RMS bond length (Å) | 0.025 | 0.020 | 0.024 |
| RMS bond angle (°) | 2.211 | 1.830 | 2.205 |
| No. of ligand or cofactor moleculesc | 2 LLP, 10 GOL | 2 PMP, 2 Gln, 4 GOL | 1 PMP, 1 LLP, 2 kynurenine, 4 GOL |
| No. of water molecules | 140 | 411 | 83 |
| Average B overall (Å2) | 30.5 | 27.8 | 22.6 |
| Ramachandran plot statistics (%) | |||
| Most favored | 87.6 | 91.1 | 86.6 |
| Allowed | 12.0 | 8.5 | 13.0 |
| Generously allowed | 0.1 | 0.1 | 0.1 |
| Disallowed | 0.3 | 0.3 | 0.3 |
a
BNL, Brookhaven National Laboratory.
b
The values in parentheses are for the highest-resolution shell.
c
LLP, lysine-pyridoxal-5′-phosphate; GOL, glycerol; PMP, pyridoxamine-5′-phosphate.