|
X-ray data collection (ESRF) and refinement statistics |
||
| Data collection |
TPK Thiamine-PNP |
TPK Thiamine |
|
|
||
| Beam line |
ID29 |
BM30A |
| Wavelength (Å) |
0.98 |
0.954 |
| Space group |
P1 |
P1 |
| Unit cell (Å) |
a = 50.825 b = 60.331 c = 63.722 |
a = 51.309 b = 60.696 c = 64.831 |
| 100 K |
α = 66.144 β = 89.941 γ = 65.067 |
α = 65.937 β = 89.858 γ = 64.868 |
| Resolution range (Å)(highest resolution shell) |
29.45 to 1.96(2.03 to 1.96) |
50.19 to 2.1(2.21 to 2.1) |
| Observations |
70690 (104) |
68171 (8700) |
| Unique reflections |
35345 (52) |
33349 (4258) |
| Multiplicity1 |
1.9 (1.0) |
2 (2) |
| Completeness1 |
92.8 (60.3) |
96.1 (85.4) |
| <I/σI>1,2 |
14.5 (3.8) |
7.9 (7.1) |
| Rsym (%)1,3 |
3.5 (19.5) |
4.7 (8.3) |
|
|
||
| Refinement |
2G9Z |
2HH9 |
|
|
||
| Rcryst (%)4 |
18.7 (31) |
18.1 (21) |
| Rfree (%) |
23.6 (33) |
25.4 (26) |
| Δbond (Å) |
0.022 |
0.05 |
| Δangle (°) |
1.934 |
1.2 |
| N° Protein atoms |
4776 |
4786 |
| N° water |
520 |
660 |
| N° Heterogen atoms |
62 |
40 |
| Average B factor (Å2) |
26.9 |
26.2 |
| Protein main chain |
26 |
25.9 |
| Water |
41 |
45.8 |
| Ligand |
18.1 |
20.4 |
| Mg2+ |
23.58 |
8.4 |
| PO4 |
31.6 |
|
| Cl- |
29.8 |
|
| Ramachandran plot (%) |
||
| Most favored |
79.2 |
76.0 |
| Allowed |
9.0 |
11.8 |
| Generously allowed |
0.3 |
0.3 |
| Disallowed regions |
0.3 |
0.3 |
|
1 values in parentheses are for the highest resolution shell. 2 < I/σI>, is the mean signal to noise ratio, where I is the integrated intensity of a measured reflection and σ is the estimated error in the measurement. 3 Rsym = ∑h ∑i|Ih, i - ⟨Ih⟩|/∑h ∑i|Ih, i, where I is the integrated intensity of reflection h having i observations and ⟨Ih⟩ is the mean recorded intensity of reflection h over multiple recording. 4 Rcryst = ∑||Fo|-|Fc||/∑|Fo|, where Fo are observed and Fc calculated structure factor amplitudes. Rfree is calculated from a randomly chosen 9.9% of reflections. | ||
Santini et al. BMC Structural Biology 2008 8:33 doi:10.1186/1472-6807-8-33 |
||