Table 2. Refinement statistics.
| VcCheY3 Ca2+bound | VcCheY3 Mg2+bound | VcCheY3-Q97A | VcCheY3-BeF3 − | VcCheY4sulf | VcCheY4free | |
| Rcryst (%)a | 20.2 | 20.0 | 22.5 | 23.1 | 21.8 | 22.5 |
| Rfree (%)b | 22.9 | 22.5 | 25.2 | 24.3 | 24.6 | 26.0 |
| r.m.s.d bond (Å) | 0.005 | 0.016 | 0.019 | 0.012 | 0.006 | 0.009 |
| r.m.s.d angle (°) | 1.3 | 1.6 | 2.17 | 1.6 | 1.3 | 1.59 |
| No. of waters | 176 | 94 | 93 | 107 | 114 | 144 |
| B-factors (Å2) | 19.05 | 25.69 | 48.194 | 27.350 | 19.215 | 46.52 |
| Ramachandran plot (%) c | ||||||
| Most favored(%) | 97.5 | 95.1 | 97.5 | 92.7 | 98.3 | 94.9 |
| Allowed(%) | 2.5 | 4.8 | 2.5 | 5.7 | 1.7 | 34.2 |
| Disallowed(%) | 0.0 | 0.0 | 0.0 | 1.6 | 0.0 | 0.9 |
| PDB code | 3TO5 | 4LX8 | 4HNQ | 4HNS | 4H60 | 4HNR |
†
Rmerge = ∑hkl∑i|Ihkl-〈Ihkl〉|/∑hkl∑i(Ihkl), where Ihkl is the intensity of an individual reflection and 〈I hkl〉 is the average intensity over symmetry equivalents.
a
Rcryst = ∑hkl|Fobs Fcalcd|/∑hklFobs, where Fobs and Fcalcd are the observed and calculated structure factor amplitudes, respectively.
b
R free is the equivalent of R-factor, calculated for a randomly chosen set of the reflections (5%) that were omitted throughout the refinement process. VM is the partial specific volume.
c
As defined by PROCHECK.