Table 1.
Crystallographic Data and Refinement Statistics
| Nativea | Pb Derivative | Glyoxylate Complex | Ternary Complex | |
|---|---|---|---|---|
| Data Collection | ||||
| Unit cell dimensions | ||||
| a = b (Å) | 156.4 | 155.4 | 155.0 | 154.8 |
| c (Å) | 141.5 | 139.5 | 141.8 | 142.1 |
| α = β (°) | 90 | 90 | 90 | 90 |
| γ (°) | 120 | 120 | 120 | 120 |
| Resolution (Å) | 30-2.70 | 30-2.10 | 20-2.51 | 30-1.95 |
| (2.80-2.70) | (2.18-2.10) | (2.59-2.51) | (2.02-1.95) | |
| Number of observations | ||||
| Total | 104,473 | 271,479 | 75,347 | 401,261 |
| Unique | 18,255 | 73,241b | 22,203 | 47,508 |
| Redundancy | 5.7 (5.7) | 3.7 (3.6)b | 3.4 (3.2) | 8.4 (7.8) |
| Complete (%) | 100.0 (100.0) | 99.5 (100.0) | 98.8 (97.3) | 100.0 (100.0) |
| Rsymc | 0.090 (0.383) | 0.103 (0.374) | 0.096 (0.453) | 0.099 (0.806) |
| <I/σ(I)> | 14.2 (4.2) | 11.5 (3.3) | 8.7 (2.5) | 15.2 (2.3) |
| Wilson B factor (Å2) | 68.6 | 33.6 | 56.0 | 33.5 |
| Figure of Merit from SOLVE | 0.36 | |||
| Figure of Merit after RESOLVE | 0.71 | |||
| Cullis R factor | 0.74 | |||
| Riso/Rano | 0.285/0.054 | |||
| Refinement | ||||
| Rworkd | 0.1984 | 0.1921 | 0.2029 | |
| Rfreee | 0.2626 | 0.2476 | 0.2390 | |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.014 | 0.017 | 0.017 | |
| Bond angles (°) | 2.27 | 2.07 | 2.47 | |
| Mean isotropic B factor (Å2) | 58.34 | 58.33 | 47.65 | |
| Φ/Ψ anglesf | ||||
| Most favored (%) | 89 | 86.3 | 91.8 | |
| Additional allowed (%) | 11 | 13 | 7.9 | |
| Generously allowed (%) | 0 | 0.3 (Thr 276) | 0.3 (Glu 24) | |
| Disallowed (%) | 0 | 0.3 (Glu 24) | 0 |
Values in parentheses are for the high-resolution shell. aAt 3 mM glyoxylate, 13 mM Mg2+. bFriedel mates treated as independent reflections for anomalous phasing. cRsym = Σhkl |I - <I>|/Σhkl (I), where I is the observed intensity, and <I> is the average intensity for multiple observations of symmetry related reflections. dRwork is the Rfactor for 95% of data used during refinement, where Rfactor = Σhkl ||Fo|-|Fc||/Σhkl|Fo|. eRfree is the Rfactor for 5% of the data not used in refinement. fFor non-Gly and non-Pro residues only.