Table I.
Data Collection and Refinement Statistics
| Mutant/Complex | N225D | N225D-Mg2+3-PPi | N225D/S229T | Y295F | Y295F-Mg2+3-PPi |
|---|---|---|---|---|---|
| Resolution Range (Å) | 87.4-2.46 | 50-2.1 | 61.2-2.6 | 50-2.35 | 50-2.67 |
| Reflections (measured/unique) | 176908/46906 | 308536/76255 | 194477/38791 | 336863/54251 | 396431/37344 |
| Completeness (%) (overall/outer shell) | 95.9/98 | 99.7/100 | 96/90.8 | 98.2/97.8 | 100/100 |
| Rmergea (overall/outer shell) | 0.082/0.399 | 0.117/0.465 | 0.133/0.325 | 0.109/0.574 | 0.099/0.577 |
| <I/σ> (overall/outer shell) | 12.3/2.0 | 9.4/2.2 | 9.5/2.8 | 14.1/3.0 | 29.3/3.3 |
| Protein atoms (no.)b | 5735 | 5847 | 5750 | 5767 | 5858 |
| Solvent atoms (no.)b | 93 | 319 | 80 | 117 | 199 |
| Metal ions (no.)b | 2 | 3 | 0 | 2 | 3 |
| Ligand atoms (no.)b | 0 | 9 | 0 | 0 | 9 |
| Reflections used in refinement (work/free) | 44511/2338 | 74333/1910 | 36817/1940 | 51720/2169 | 35442/1867 |
| R/Rfreec | 0.244/0.282 | 0.224/0.248 | 0.223/0.256 | 0.234/0.258 | 0.203/0.245 |
| r.m.s. deviations | |||||
| bonds (Å) | 0.007 | 0.006 | 0.006 | 0.007 | 0.006 |
| angles (deg.) | 1.2 | 1.1 | 1.1 | 1.1 | 1.1 |
| dihedral angles (deg.) | 18.8 | 18.2 | 18.5 | 18.4 | 18.6 |
| improper dihedral angles (deg.) | 0.8 | 0.7 | 0.8 | 0.7 | 0.8 |
a
Rmerge = Σ|Ij −〈Ij〉|/ΣIj, where Ij is the observed intensity for reflection j and 〈Ij〉 is the average intensity calculated for reflection j from replicate data.
b
per asymmetric unit.
c
R = Σ||Fo| − |Fc||/Σ|Fo|, where R and Rfree are calculated by using the working and test reflection sets, respectively.