Table 1 .
Data collection and refinement statistics
| Data collection | Data 1 (7vlc) | Data 2 (7vld) | Data 3 (7vle) | Data 4 (7vlf) |
|---|---|---|---|---|
| Soaking time (sec) | 20 | 60 | 40 | 90 |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 | 1.0000 |
| Space group | P63 | P63 | P63 | P63 |
| Unit-cell (a/c) (Å) | 109.2/194.7 | 110.3/197.0 | 109.6/195.5 | 109.0/194.7 |
| Resolution (Å) | 50-2.20 (2.33–2.20) | 50-2.10 (2.23–2.10) | 50-2.30 (2.44–2.30) | 50-2.40 (2.54–2.40) |
| No. of observations | 711,971 | 784,723 | 652,863 | 590,159 |
| No. of unique reflection | 66,402 | 77,995 | 58,863 | 51,085 |
| Completeness (%) | 99.9 (99.8) | 98.9 (93.6) | 99.9 (99.5) | 99.9 (99.8) |
| Average I/σ(I) | 17.2 (2.0) | 17.8 (1.4) | 15.6 (1.8) | 23.3 (4.6) |
| Redundancy | 10.7 (7.0) | 10.1 (5.3) | 11.1 (9.1) | 11.6 (11.6) |
| Rsym (%) | 8.7 (83.7) | 8.8 (105) | 12.2 (132) | 7.5 (53.5) |
| CC1/2 (%) | 99.9 (71.7) | 99.9 (52.9) | 99.9 (58.4) | 99.9 (86.6) |
| Refinement | ||||
| R/Rfree (%) | 19.8/24.2 | 19.0/22.1 | 20.3/24.7 | 24.5/27.4 |
| Average B-factor (Å2) | 49.4 | 39.4 | 44.8 | 53.0 |
| Number of atoms | ||||
| Protein | 9,104 | 9,150 | 9,112 | 9,120 |
| Heme and oxygen | 360 | 360 | 360 | 352 |
| Carbohydrate | 48 | 48 | 48 | 48 |
| Ca2+ | 2 | 2 | 2 | |
| Water | 427 | 798 | 316 | 113 |
| RMSD from ideal | ||||
| Bonds (Å) | 0.004 | 0.003 | 0.005 | 0.003 |
| Angles (°) | 0.60 | 0.61 | 0.75 | 0.60 |
| Ramachandran plot | ||||
| Favored region (%) | 98.10 | 98.53 | 97.80 | 97.67 |
| Allowed region (%) | 1.90 | 1.30 | 2.20 | 2.25 |
| Outlier region (%) | 0 | 0.17 | 0 | 0.09 |
Values for the outer shell are given in parentheses.