TABLE 1.
X-ray data collection and refinement statistics
| Data set | SeMet UlaE single-wavelength anomalous dispersion | SeMet UlaE-SO42− | UlaE-SO42− | UlaE-Zn2+ | UlaE-SO42−-Zn2+ |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | P43212 (form A) | P43212 (form A) | C2221 (form B) | C2221 (form B) | C2221 (form B) |
| a (Å) | 110.8 | 110.4 | 102.5 | 104.2 | 105.0 |
| b (Å) | 110.8 | 110.4 | 132.5 | 132.6 | 132.6 |
| c (Å) | 103.4 | 103.0 | 82.2 | 81.8 | 82.1 |
| Wavelength (Å) | 0.9796 | 1.10 | 0.9798 | 1.282 | 0.9798 |
| Resolution (Å) | 50-2.70 (2.80-2.70) | 50-2.08 (2.15-2.08) | 50-2.10 (2.18-2.10) | 50-2.05 (2.12-2.05) | 50-2.32 (2.40-2.32) |
| Observed hkl | 167,240 | 293,869 | 226,683 | 451,694 | 305,399 |
| Unique hkl | 33,828c | 38,726 | 31,993 | 67,609c | 23,425 |
| Redundancy | 4.9 | 7.6 | 7.1 | 6.7 | 13.1 |
| Completeness (%) | 100 (100) | 99.8 (99.9) | 96.7 (83.1) | 97.6 (81.7) | 94.0 (72.5) |
| Rsyma | 0.114 (0.510) | 0.074 (0.527) | 0.069 (0.407) | 0.072 (0.387) | 0.081 (0.366) |
| I/σ (I) | 6.7 (3.1) | 12.9 (2.9) | 11.4 (2.7) | 12.7 (2.6) | 10.7 (3.0) |
| Wilson B (Å2) | 35.5 | 29.9 | 30.1 | 36.4 | |
| Refinement | |||||
| Rwork (no. of hkl)b | 0.212 (36,726) | 0.185 (30,355) | 0.183 (33,764) | 0.187 (22,235) | |
| Rfree (no. of hkl) | 0.242 (1,939) | 0.223 (1,620) | 0.213 (1,779) | 0.211 (1,151) | |
| B-factors (no. of atoms) | |||||
| Protein | 34.6 (4,041) | 28.2 (4,389) | 31.9 (4,387) | 33.1 (4,384) | |
| Solvent | 40.9 (169) | 33.1 (186) | 38.5 (193) | 30.1 (82) | |
| Ligands (others) | 63.1 (25) | 62.0 (20) | 47.0 (4) | 83.2(14) | |
| Ramachandran | |||||
| Allowed (%) | 99.3 | 99.5 | 99.6 | 99.4 | |
| Generous (%) | 0.7 | 0.5 | 0.4 | 0.2 | |
| Disallowed (%) | 0 | 0 | 0 | 0.4 | |
| Root mean square deviation of bonds (Å) | 0.012 | 0.010 | 0.010 | 0.012 | |
| Root mean square deviation of angles (°) | 1.28 | 1.19 | 1.16 | 1.33 | |
| PDB code | 3CQH | 3CQI | 3CQJ | 3CQK |
a
Rsym = (ΣIobs − Iavg)/ΣIavg.
b
Rwork = (ΣFobs − Fcalc)/ΣFobs.
c
Friedel pairs were not merged in the data set.