Table 2 X-ray diffraction data and structure determination statistics.
From: Ligand co-crystallization of aminoacyl-tRNA synthetases from infectious disease organisms
aaRS | CysRS | GluRS | GluRS | TrpRS | HisRS | LysRS |
|---|---|---|---|---|---|---|
TargetDB | BobuA.00133.a | BobuA.01348.a | ButhA.01187.a | EncuA.00600.a | ButhA.00063.a | ButhA.00612.a |
Organism | Borrelia burgdorferi | Borrelia burgdorferi | Burkholderia thailandensis | Encephalitozoon cuniculi | Burkholderia thailandensis | Burkholderia thailandensis |
Classa | Ia | Ib | Ib | Ic | IIa | IIb |
Ligand | AMP, Zn2+ | L-glutamic acid, Zn2+ | L-glutamic acid | L-tryptophan | L-histidine | L-lysine |
Data collection | ||||||
 Beamline | ALS 5.0.1 | Rigaku SuperBright FR-E+ | ALS 5.0.1 | CLS 08ID-1 | ALS 5.0.3 | Rigaku SuperBright FR-E+ |
 Wavelength (Å) | 0.97740 | 1.5418 | 0.9774 | 0.97949 | 0.97684 | 1.5418 |
Data reduction | ||||||
 Space Group | P21 | P212121 | P41212 | P212121 | P212121 | P21 |
 Unit Cell | a = 62.62 Å, b = 49.89 Å, c = 179.63 Å, α = γ = 90°, β = 93.18° | a = 61.46 Å, b = 110.31 Å, c = 197.88 Å, α = β = γ = 90° | a = b = 88.95 Å, c = 132.27 Å, α = β = γ = 90° | a = 54.11 Å, b = 79.16 Å, c = 177.01 Å, α = β = γ = 90° | a = 70.16 Å, b = 116.36 Å, c = 142.99 Å, α = β = γ = 90° | a = 86.22 Å, b = 118.54 Å, c = 94.54 Å, α = γ = 90°, β = 113.23° |
 Solvent content (%) | 48.8 | 56.6 | 48.8 | 39.7 | 56.2 | 67.0 |
 Vm (Å3/Da) | 2.40 | 2.83 | 2.40 | 2.04 | 2.81 | 3.73 |
 Resolution (Å) | 50–2.55 (2.62–2.55)b | 50–2.60 (2.66–2.60) | 50–2.05 (2.10–2.05) | 50–2.6 Å (2.67–2.60) | 50–2.65 Å (2.72–2.65) | 50–2.4 Å (2.46–2.40) |
 I/σ | 12.5 (2.5) | 10.2 (3.4) | 24.9 (4.7) | 14.7 (2.2) | 24.3 (4.2) | 10.9 (2.3) |
 Completeness (%) | 99.5 (99.0) | 97.0 (88.9) | 100 (100) | 96.5 (89.5) | 99.5 (99.9) | 98.1 (96.1) |
 Rmerge | 0.107 (0.540) | 0.107 (0.374) | 0.065 (0.505) | 0.078 (0.517) | 0.065 (0.525) | 0.080 (0.468) |
 Multiplicity | 4.6 (4.1) | 5.3 (4.2) | 14.3 (9.2) | 4.8 (3.4) | 7.8 (5.4) | 2.8 (2.4) |
 Reflections | 36,598 (2741) | 41,054 (2762) | 34,013 (2455) | 23,335 (1575) | 34,582 (2541) | 67,117 (11,805) |
 Mosaicity | 0.3 | 1.1 | 0.4 | 0.9 | 0.8 | 0.7 |
Refinement | ||||||
 R | 0.227 (0.304) | 0.226 (0.263) | 0.201 (0.220) | 0.204 (0.271) | 0.208 (0.330) | 0.191 (0.281) |
 Rfree | 0.274 (0.365) | 0.285 (0.316) | 0.237 (0.265) | 0.247 (0.386) | 0.240 (0.407) | 0.223 (0.331) |
 r.m.s.d. bonds (Å) | 0.011 | 0.002 | 0.011 | 0.009 | 0.012 | 0.012 |
 r.m.s.d. angles (°) | 1.538 | 0.682 | 1.427 | 1.392 | 1.464 | 1.444 |
 Mean B-factors (Å2) | 27.3 | 37.5 | 34.6 | 43.2 | 51.8 | 33.0 |
 Ligand B-factors (Å2) | 35.1 | 24.2 | 23.8 | 37.4 | 42.1 | 23.3 |
Validation | ||||||
 Ramachandran Favored (%) | 96.7 | 97.4 | 97.9 | 97.2 | 98.6 | 98.7 |
 Ramachandran Allowed (%) | 99.6 | 99.8 | 100 | 99.7 | 100 | 99.9 |
 Molprobity55 Score | 2.24 | 1.39 | 1.10 | 2.24 | 1.78 | 1.42 |
 PDB ID | 3SP1 | 4GRI | 4G6Z | 3TZE | 4E51 | 4EX5 |
