TABLE 1.
X-ray data collection and refinement statistics for wild type GumK
Values for the highest-resolution shell are shown in parentheses.
| Soaking condition | Platinum-labeled GumK 2 h, 10 mm | Native | UDP 2 h, 100 mm |
|---|---|---|---|
| Data collection | |||
| Beam line | NSLS, X12C | NSLS, X12C | LNLS, DO3B-MX1 |
| Space group | P6522 | ||
| Unit cell (Å) | a = 123.6; b = 123.6; c = 174.3 | a = 123.6; b = 123.6; c = 174.3 | a = 121.2; b = 121.2; c = 170.7 |
| Unit cell (degrees) | α = 90.0; β = 90.0; γ = 120.0 | α = 90.0; β = 90.0; γ = 120.0 | α = 90.0; β = 90.0; γ = 120.0 |
|
Platinum-labeled GumK |
Native |
UDP |
||
|---|---|---|---|---|
| Peak | Inflection | |||
| Wavelength (Å) | 1.0718 | 1.0722 | ||
| Resolution range (Å) | 33.15-2.0 (2.1-2.0) | 33.33-2.0 (2.1-2.0) | 104.8-1.9 (2.00 -1.90) | 27.0-2.28 (2.4-2.28) |
| No. of observations (F > 0) | 879,956 | 343,756 | ||
| Unique reflections | 51,441 | 51,635 | 62,435 | 33,916 |
| Completeness (%) | 95.5 (75.1) | 95.5 (74.8) | 100.0 | 98.5 |
| Anomalous completeness (%) | 91.8 (63.9) | 92.1 (74.8) | ||
| Average I/σ(I) | 17.3 (2.8) | 17.4 (2.8) | 30.0 (8.2) | 19.6 (6.4) |
|
Rmerge (%)
|
6.9 (34.4)
|
10.4 (30.3)
|
||
| Refinement | ||||
| Resolution | 104.8-1.9 | 27-2.28 | ||
| Used reflections | 59,204 | 32,197 | ||
| Rwork, Rfree (95%/5%) | 0.180/0.204 | 0.175/0.216 | ||
| No. of atoms | ||||
| Protein | 2,962 | 2,932 | ||
| Ligand/ion | 24 | |||
| Water | 474 | 420 | ||
| Average B-factors | 18.60 | 21.08 | ||
| Protein | 18.01 | 19.60 | ||
| Ligand/ion | 22.85 | |||
| Water | 30.01 | 30.87 | ||
| r.m.s. deviations | ||||
| Bond lengths (Å) | 0.013 | 0.017 | ||
| Bond angles (degrees) | 1.277 | 1.682 | ||
| Ramachandran plot (% residues) | ||||
| In most favored regions | 91.0 | 91.9 | ||
| In additional allowed regions | 8.3 | 8.1 | ||
| In generously allowed regions | 0.6 | 0.0 | ||