Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Space group | P21 |
| Resolution (Å) | 33.13–1.15 (1.21–1.15) |
| Unit-cell parameters (Å, °) | a = 27.1, b = 66.3, c = 27.2, α = 90.0, β = 111.6, γ = 90.0 |
| Redundancy | 3.8 (3.7) |
| Total observations | 178910 |
| Unique observations (hkl) | 28254 |
| Completeness (%) | 88.5 (88.5) |
| Rmerge† (%) | 4.3 (25.4) |
| I/σ(I) | 8.9 (2.7) |
| Overall B factor from Wilson plot (Å2) | 9.4 |
| Solvent content (%) | 32.9 |
| Refinement | |
| Resolution limits (Å) | 22.44–1.15 |
| Data cutoff [F/σ(F)] | 0.0 |
| Total No. of reflections | 27957 |
| No. of reflections in working set | 26548 |
| No. of reflections in test set | 1409 |
| Rwork‡ (%) | 13.2 |
| Rfree‡ (%) | 16.2 |
| No. of amino-acid residues | 96 |
| No. of protein atoms | 1074 |
| No. of sulfate ions | 4 |
| No. of water molecules | 143 |
| Average B factor of all atoms (Å2) | 15.6 |
| Average B factor of protein atoms (Å2) | 13.9 |
| Average B factor of solvent atoms (Å2) | 26.6 |
| Ramachandran plot, core (%) | 92.4 |
| Ramachandran plot, allowed (%) | 7.6 |
| R.m.s.d. bond lengths (Å) | 0.026 |
| R.m.s.d. bond angles (°) | 1.99 |
†
R
merge = 
, where I(h)i is the ith observation of the intensity of reflection h and 〈I(h)〉 is the mean value of all I(h)i.
‡
R = 
, where |F
obs| and |F
calc| are the observed and calculated structure-factor amplitudes for reflection hkl applied to the work (R
work) and test (R
free) sets, respectively.