Table 1. Data collection and refinement statistics for apo and NAD-bound forms of Thermus thermophilus MDH (TtMDH).
| Crystal | apo TtMDH | NAD-bound TtMDH |
| Space group | P212121 | P212121 |
| PDB code | 4KDE | 4KDF |
| Unit cell parameters | ||
| a, b, c (Å) | 71.3; 86.1; 118.2 | 96.6; 114.6; 144.1 |
| α,β,γ(°) | 90, 90, 90 | 90, 90, 90 |
| Resolution range (Å) | 27.86–1.80 (1.86–1.80) | 24.27–2.36 (2.44–2.36) |
| Unique reflectionsa | 68001 (6665) | 66054 (6067) |
| 〈I〉/〈σ〉a | 27.7 (6.1) | 12.8 (6.3) |
| Rmerge a,b (%) | 6.1 (30.1) | 1.9 (20.4) |
| Completenessa (%) | 99.9 (99.2) | 99.0 (92.1) |
| Redundancya | 6.0 (6.0) | 7.8 (7.1) |
| Wilson B-factor | 15.02 | 35.31 |
| Refinement | ||
| Resolution range (Å) | 27.86–1.80 | 24.27–2.36 |
| Reflections (work/test) | 81704/4325 | 59831/3193 |
| R (%)/Rfree (%)c | 14.40/16.98 | 18.24/22.63 |
| No. of water molecules | 846 | 254 |
| Ramachandran plot (%)d | 92.5/7.5/0/0 | 93.6/6.3/0.1/0 |
a Values in parentheses are for the highest resolution shell.
b Rmerge = ΣhklΣi|Ii(hkl)−〈Ii(hkl)〉|/ΣhklΣiIi(hkl), where Ii(hkl) is the intensity of the ith observation and 〈I(hkl)〉 is the mean intensity of the reflections.
c R/Rfree = Σhkl||Fobs| − |Fcalc||/Σhkl|Fobs|, where R and Rfree are calculated by the working and test reflections, respectively.
d Percentage of residues in most favoured/additionally allowed/generously allowed/disallowed regions of Ramachandran plot, according to PROCHECK [34].