TABLE 1.
Data collection and refinement statistics
Values in parentheses for the data collection statistics are for the highest resolution shell indicated. —, not applicable. ASU, asymmetric unit; o.n., overnight; ESU, estimated standard uncertainty; r.m.s.d., root mean square deviation.
| Anaerobic Fe (75) | Anaerobic Fe (2 h) | Fe (5) | Fe (45) | Fe (4 h) | Fe (o.n.) | Zn (1 h) | |
|---|---|---|---|---|---|---|---|
| Data collection | |||||||
| Resolution range (Å) | 48.52–2.00 (2.00–2.05) | 48.4–2.10 (2.10–2.15) | 42.55–2.10 (2.10–2.16) | 41.36–1.95 (1.95–2.00) | 42.59–2.20 (2.20–2.26) | 47.95–1.65 (1.65–1.69) | 42.51–2.00 (2.00–2.05) |
| Space group | P23 | P23 | P23 | P23 | P23 | P4212 | P23 |
| Unit cell dimensions (Å) | a = b = c = 174.77 | a = b = c = 174.32 | a = b = c = 175.28 | a = b = c = 175.32 | a = b = c = 175.45 | a = b = 126.25 c = 170.30 | a = b = c = 175.11 |
| No. subunits in ASU | 8 | 8 | 8 | 8 | 8 | 6 | 8 |
| Unique reflections | 119,135 | 102,117 | 103,862 | 128,778 | 90,434 | 163,306 | 117,223 |
| Completeness (%) | 99.8 | 99.5 | 99.6 | 99.2 | 99.7 | 99.2 | 97.5 |
| Redundancy | 14.3 | 14.6 | 13.0 | 11.6 | 14.0 | 10.7 | 14.7 |
| Average I/σI | 23.8 (4.8) | 32.3 (5.4) | 35.5 (7.1) | 33.4 (3.8) | 21.9 (4.7) | 32.1 (3.7) | 29.5 (7.4) |
| Rmerge | 0.115 (0.658) | 0.084 (0.597) | 0.075 (0.371) | 0.064 (0.528) | 0.122 (0.553) | 0.065 (0.507) | 0.086 (0.452) |
| Wilson B (Å2) | 29.8 | 30.3 | 24.2 | 24.8 | 26.2 | 22.4 | 26.9 |
| Refinement | |||||||
| Rwork (Rfree) | 0.187 (0.235) | 0.201 (0.247) | 0.176 (0.225) | 0.173 (0.213) | 0.187 (0.242) | 0.176 (0.205) | 0.184 (0.232) |
| Average B (Å2) | 31.5 | 32.9 | 27.9 | 28.5 | 28.3 | 25.5 | 30.1 |
| No. water | 853 | 524 | 821 | 1,006 | 538 | 872 | 912 |
| No. iron | 8 | 8 | 6 | 16 | 35 | 24 | — |
| No. zinc | — | — | — | — | — | — | 32 |
| r.m.s.d. bond length (Å) | 0.020 | 0.019 | 0.020 | 0.024 | 0.019 | 0.028 | 0.021 |
| ESU (maximum likelihood; Å) | 0.099 | 0.116 | 0.102 | 0.081 | 0.120 | 0.051 | 0.096 |
| Ramachandran plot (%) | |||||||
| In most favorable | 96.6 | 96.0 | 96.5 | 96.3 | 96.9 | 96.7 | 96.0 |
| In allowed | 3.4 | 4.0 | 3.6 | 3.7 | 3.1 | 3.3 | 4.0 |
| Protein Data Bank code | 4ITW | 4IXK | 4ITT | 4IWJ | 4ISP | 4IWK | 4ISM |