Table 1. Data-collection, processing and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Ca2+-bound | Zn2+-bound | |
|---|---|---|
| PDB code | 2zrs | 2zrt |
| Data collection | ||
| Space group | P212121 | P212121 |
| Unit-cell parameters | ||
| a () | 54.8 | 52.8 |
| b () | 154.4 | 147.5 |
| c () | 237.7 | 230.7 |
| = = () | 90 | 90 |
| X-ray source | PF BL-5A | Spring-8 BL41XU |
| Wavelength () | 1.0000 | 1.2819 |
| Temperature (K) | 100 | 100 |
| Resolution () | 503.1 (3.23.1) | 503.3 (3.43.3) |
| Observed reflections | 263300 | 243748 |
| Unique reflections | 37803 | 27970 |
| Completeness (%) | 100.0 (98.4) | 99.5 (96.6) |
| R merge † (%) | 9.4 (30.9) | 10.2 (34.3) |
| I/(I) | 6.7 (4.6) | 8.0 (2.9) |
| Refinement | ||
| R work/R free ‡(%) | 22.8/28.0 | 16.9/22.1 |
| Average B factor (2) | 42.06 | 99.31 |
| R.m.s.d. bond lengths () | 0.008 | 0.006 |
| R.m.s.d. bond angles () | 1.138 | 0.890 |
| No. of atoms | 10956 | 11010 |
†
R
merge = 
, where I
i(hkl) is the ith measurement of reflection indices hkl and I(hkl) is the mean intensity.
‡
R
work = 
; R
free was calculated using 10% of data excluded from refinement.