Table 1. Data collection, phasing and refinement statistics.
| DmcElp3 Full length SeMet |
DmcElp3 390-407GSGSG |
Fe edge | Zn edge | |
|---|---|---|---|---|
| PDB ID 5L7J | PDB ID 5L7L | |||
| Data collection | ||||
| Space group | C2221 | C2221 | C2221 | C2221 |
| Cell dimensions | ||||
| a, b, c (Å) | 75.46 158.58 93.58 | 73.76 161.41 93.22 | 75.26 160.22 93.65 | 75.28 159.81 93.43 |
| α β γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength | 0.97923 | 1.0332 | 1.7377 | 1.28238 |
| Resolution (Å) † | 50-2.15(2.2-2.15) | 50.0-2.6 (2.66-2.6) | 50-2.7 (2.76-2.69) | 50-2.9 (2.96-2.89) |
| Rmeas | 8.3 (230.9) | 12.6 (297.4) | 11.8 (171.8) | 9.3 (203.6) |
| I/σ(I) | 14.17 (1.03) | 14.82 (0.94) | 16.43 (1.34) | 13.00 (1.00) |
| CC1/2 | 0.99 (0.56) | 0.99 (0.37) | 0.99 (0.47) | 0.99 (0.42) |
| Completeness (%) | 99.5 (96.8) | 99.6 (94.9) | 99.4 (92.7) | 99.2 (89.8) |
| Redundancy | 10.9 (10.6) | 13.0 (11.8) | 13.1 (10.4) | 6.9 (5.8) |
| Refinement | ||||
| Resolution (Å) | 50-2.15 | 50-2.6 | ||
| No. reflections | 58703 | 17582 | ||
| Rwork / Rfree | 19.1/21.9 | 18.2/21.9 | ||
| No. atoms | ||||
| Protein | 3442 | 3081 | ||
| Ligand/ion (FeS, Zn) | 5 | 5 | ||
| Water | 38 | 0 | ||
| B factors | ||||
| Protein | 80.8 | 90.9 | ||
| Ligand/ion | 79.0 | 89.2 | ||
| Water | 62.7 | 0 | ||
| r.m.s deviations | ||||
| Bond lengths (Å) | 0.002 | 0.004 | ||
| Bond angles (°) | 0.621 | 0.684 | ||
a
Values in parentheses are for highest-resolution shell.
†
Resolution limits according to I/σ of 2 are 2.3 Å for DmcElp3 full length and 2.8 Å for DmcElp3 390-407GSGSG