Table II.
Data Collection and Refinement Statistics for E86A Structuresa
| Unliganded | DHQ | ||
|---|---|---|---|
| “cocrystallized” | “soaked” | DHQ | |
| PDB code | 4GUF | 4GUG | 4GUH |
| Data collection | |||
| Space group | P1 | P21 | P212121 |
| Unit cell dimensions | |||
| a, b, c (Å) | a = 36.77 | a = 45.70 | a = 36.84 |
| b = 45.50 | b = 64.20 | b = 71.67 | |
| c = 81.06 | c = 81.05 | c = 171.75 | |
| α, β, γ (degrees) | α = 93.90 | α = 90.00 | α = 90.00 |
| β = 101.41 | β = 93.89 | β = 90.00 | |
| γ = 105.90 | γ = 90.00 | γ = 90.00 | |
| Resolution range (Å) | 30.00–1.50 | 30.00–1.62 | 30.00–1.95 |
| (1.53–1.50) | (1.65–1.62) | (1.98–1.95) | |
| Completeness (%) | 94.7 (86.5) | 97.0 (93.5) | 99.8 (100.0) |
| Redundancy | 2.3 (2.1) | 3.8 (3.6) | 7.1 (6.9) |
| [I/σ(I)] | 13.9 (2.7) | 21.2 (2.6) | 21.5 (3.0) |
| Rmerge (%) | 5.6 (43.4) | 5.4 (52.5) | 8.1 (61.1) |
| Refinement statistics | |||
| Resolution range (Å) | 29.43–1.50 | 29.86–1.62 | 28.63–1.95 |
| (1.54–1.50) | (1.66–1.62) | (2.00–1.95) | |
| No. of reflections | 74584 (5073) | 57824 (4078) | 34213 (1655) |
| R-factor (Rwork/Rfree) b | 16.7/19.1 | 17.5/20.8 | 19.0/24.7 |
| Protomers/asymmetric unit | 2 | 2 | 2 |
| No. of atoms | |||
| Protein | 3541 | 3561 | 3824 |
| Waters | 548 | 359 | 243 |
| DHS | — | 23 | 24 |
| Average B-factors (Å2) | |||
| Protein | 21.2 | 36.8 | 35.1 |
| Waters | 33.0 | 40.4 | 36.9 |
| DHS | — | 28.6 | 31.1 |
| R.M.S. deviations | |||
| Bond lengths (Å) | 0.010 | 0.020 | 0.010 |
| Bond angles (degrees) | 1.50 | 1.97 | 1.44 |
| Ramachandran analysis | |||
| Favored regions (%) | 97.9 | 97.9 | 97.0 |
| Allowed regions (%) | 99.5 | 100 | 100 |
| Disallowed regions (%) | 0.5 | 0 | 0 |
a
Highest resolution shell in parenthesis.
b
Definition of Rwork, Rfree: R = Σhkl | | Fobs | – | Fcalc | | / Σhkl |Fobs|, where hkl are the reflection indices used in refinement for Rwork, and 5% not used in refinement for Rfree. Fobs and Fcalc are structure factors deduced from measured intensities or calculated from the model, respectively.