TABLE 1.
Data collection, phasing, and refinement statistics
The values in parentheses are for highest resolution shell.
| KustC1061 native HgCl2 Fe SAD | KustC1061 native initial model | KustC1061 native high resolution (4N4J) | KustC1061 NH2OH soak (4N4K) | KustC1061 N2H4 soak (4N4L) | KustC1061 phenyl hydrazine soak (4N4M) | Native NeHAO (4N4N) | NeHAO NH2OH soak (4N4O) | |
|---|---|---|---|---|---|---|---|---|
| Data collection | ||||||||
| Space group | P63 | P63 | P213 | P213 | P213 | P213 | P21212 | P21212 |
| Cell dimensions | ||||||||
| a, b, c (Å) | 96.6, 96.6, 118.0 | 96.4, 96.4, 118.0 | 130.0, 130.0, 130.0 | 130.1, 130.1, 130.1 | 130.0, 130.0, 130.0 | 130.3, 130.3, 130.3 | 140.7, 142.0, 106.7 | 140.1,142.0, 106.5 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength | 1.7384 | 1.0000 | 0.9785 | 1.0000 | 0.9785 | 1.0000 | 0.9786 | 0.9778 |
| Resolution (Å) | 20.0-3.5 (3.6-3.5) | 30.0-2.60 (2.7-2.6) | 30.0-1.8 (1.9-1.8) | 30.0-2.2 (2.3-2.2) | 30.0-1.9 (2.0-1.9) | 30.0-2.1 (2.2-2.1) | 50-2.2 (2.3-2.2) | 50-2.5 (2.7-2.5) |
| Rmerge | 0.083 (0.151) | 0.081 (0.479) | 0.084 (0.387) | 0.076 (0.356) | 0.100 (0.464) | 0.072 (0.455) | 0.102 (0.588) | 0.124 (0.541) |
| I/σI | 37.0 (21.7) | 19.7 (5.0) | 16.8 (4.8) | 17.3 (4.9) | 19.9 (5.4) | 18.0 (3.9) | 13.6 (3.1) | 11.0 (3.1) |
| Completeness (%) | 99.9 (100) | 99.9 (100) | 100.0 (100.0) | 99.9 (100.0) | 100.0 (99.9) | 99.9 (100.0) | 99.5 (99.3) | 99.3 (99.3) |
| Redundancy | 20.4 (20.2) | 7.2 (7.4) | 7.5 (7.6) | 6.6 (6.9) | 13.4 (13.7) | 18.0 (3.9) | 5.6 (5.5) | 4.5 (4.5) |
| Refinement | ||||||||
| Resolution (Å) | 46-1.8 | 46-2.2 | 46-1.9 | 46-2.1 | 50-2.2 | 50-2.5 | ||
| No. reflections | 64,440 | 35,645 | 54,927 | 41,094 | 98,124 | 68,039 | ||
| Rwork/Rfree | 0.143/0.157 | 0.154/0.191 | 0.148/0.163 | 0.165/0.202 | 0.179/0.213 | 0.224/0.273 | ||
| No. atoms | ||||||||
| Protein | 3,979 | 3,968 | 3,962 | 3,930 | 13,323 | 13,314 | ||
| Ligand/ion | 344 (8 heme) | 344 (8 heme) | 344 (8 heme) | 344 (8 heme) | 1034 (24 heme) | 1034 (24 heme) | ||
| 20 (4 PO43−) | 15 (3 PO43−) | 20 (4 PO43−) | 20 (4 PO43−) | 5 (PO43−) | 5 (PO43−) | |||
| 58 (4 C- HEGA-10) | 12 (3 EG) | 28 (7 EG) | 28 (7 EG) | 1 (1 K+) | 36 (2 PEG) | |||
| 2 (H2NOH) | 12 (C-HEGA-10) | 6 (1 C6H5) | 6 (3 NH2OH) | |||||
| 2 (H2NNH2) | 2 (2 K+) | |||||||
| Water | 472 | 306 | 417 | 268 | 1385 | 993 | ||
| B-factors | ||||||||
| Protein | 15.2 | 26.8 | 17.9 | 28.9 | 28.9 | 33.4 | ||
| Ligand/ion | 17.1 | 21.9 | 17.6 | 23.5 | 22.7 | 51.0 | ||
| Water | 21.8 | 33.7 | 24.6 | 33.1 | 34.7 | 32.3 | ||
| Root mean square deviations | ||||||||
| Bond lengths (Å) | 0.007 | 0.008 | 0.008 | 0.008 | 0.007 | 0.006 | ||
| Bond angles (°) | 1.086 | 0.961 | 1.086 | 1.042 | 1.025 | 0.917 | ||