Table 1. Data-collection, phasing and refinement information.
Unit-cell parameters (Å, °) | a = 50.36, b = 80.78, c = 104.77, β = 100.21 |
Space group | P21 (No. 4) |
Data collection | |
Wavelength (Å) | 0.97918 |
No. of images | 242 |
Resolution (Å) | 20–2.55 (2.59–2.55) |
No. of unique reflections | 26859 (1205) |
Completeness (%) | 98.6 (89.9) |
Mean I/σ(I) | 31.1 (3.3) |
Redundancy | 4.3 (2.5) |
Rmerge† | 0.088 (0.263) |
Refinement | |
Resolution range (Å) | 20–2.60 |
No. of reflections (work/test) | 24041/1224 |
Rcryst/Rfree‡ | 0.217/0.287 |
R.m.s.d. (bond lengths) (Å) | 0.0041 |
R.m.s.d. (bond angles) (Å) | 1.09 |
Average B (chain A/chain B) (Å2) | 45.7/52.9 |
No. of non-H protein atoms | 6512 |
No. of Zn atoms | 4 |
No. of water molecules | 180 |
R merge = , where I i(hkl) is the intensity of the ith observation and 〈I(hkl)〉 is the mean for that set of observations.
R cryst = , where |F obs| and |F calc| are the observed and calculated structure-factor amplitudes for reflection hkl in the working set; R free is the same for the test set.