TABLE 3.
Summary of data collection and refinement statistics
The values in parentheses are for the highest resolution shell.
| S114 | S114A·HOPDA | S114A·HOPODA | S114A·DSHA | |
|---|---|---|---|---|
| X-ray source | Cu-Kα | Swiss light source (X06SA) | Diamond (I03) | Diamond (I03) |
| Space group | F 222 | F 222 | F 222 | F 222 |
| Unit cell parameters | a = 112.3, b = 118.8, c = 182.6, α = β = γ = 90 | a = 111.9, b = 118.0, c = 180.9, α = β = γ = 90 | a = 111.9, b = 118.0, c = 180.9, α = β = γ = 90 | a = 111.9, b = 118.0, c = 180.9, α = β = γ = 90 |
| Data collection statistics | ||||
| Resolution (Å) | 59.8-2.1 (2.2-2.1) | 29.49-1.80 (1.80-1.90) | 40.66-1.80 (1.80-1.90) | 40.59-1.90 (2.00-1.90) |
| No. of unique reflections | 35,484 (4560) | 55,165 (7928) | 55,043 (8086) | 46,107 (6736) |
| Rσ | 0.0753 (0.2759) | 0.080 (0.390) | 0.069 (0.413) | 0.094 (0.419) |
| I/σ (I) | 11.7 (3.8) | 16.8 (3.3) | 16.0 (3.1) | 9.9 (2.0) |
| Completeness (%) | 99.5 (99.2) | 98.6 (97.8) | 99.1 (100) | 98.4 (99.3) |
| Multiplicity | 4.2 (3.8) | 4.2 (4.2) | 5.0 (5.0) | 3.5 (3.5) |
| Refinement and model statistics | ||||
| Resolution (Å) | 49.7789-2.1 (2.11-2.10) | 29.49-1.80 (1.90-1.80) | 36.34-1.80 (1.90-1.80) | 40.59-1.90 (2.00-1.90) |
| No. reflections used (work + test) | 35,439 | 54,360 | 53,203 | 42,140 |
| Rworka | 0.192 | 0.167 | 0.194 | 0.209 |
| Rfreea | 0.239 | 0.192 | 0.210 | 0.231 |
| No. of residues (chain A/chain B) | 281/281 | 282/282 | 281/282 | 281/281 |
| No. of water molecules | 275 | 280 | 334 | 183 |
| Additional molecules | 2 thiocynate | 1 glycerol, 1 thiocynate | 2 thiocynate | 2 glycerol, 1thiocynate |
| Total No. of atoms | 4990 | 4871 | 4775 | 4725 |
| Root mean square deviation bond lengths (Å) | 0.009 | 0.008 | 0.008 | 0.013 |
| Root mean square deviation bond angles (°) | 0.746 | 0.783 | 0.716 | 0.933 |
| Wilson B-factor (Å2) | 16.6 | 16.5 | 21.1 | 28.5 |
| Mean B-factor (Å2) | 21.0 | 21.6 | 27.3 | 34.4 |
| Ramachandran statistics (%) | ||||
| Core region | 98.04 | 98.40 | 98.06 | 97.84 |
| Additional allowed region | 1.96 | 1.60 | 1.94 | 2.16 |
| Disallowed | 0.00 | 0.00 | 0.00 | 0.00 |
a Rwork and Rfree = Σh||Fo(h)| − |Fc(h)||/Σh|| for the working set and test set (5%) of reflections, where the Fo(h) and Fc(h) are the observed and calculated structure factor amplitudes for reflection h.