Table 2.
Data processing and refinement for complex crystal of Hsp90N-NVP-AUY922.
| Diffraction source | BL17U1, SSRF a |
|---|---|
| Diffraction data | |
| Resolution (Å) | 50.00–1.59 (1.62–1.59) a |
| Space group | I 222 |
| Unit cell parameters | |
| a, b, c (Å) | 66.18, 89.29, 99.56 |
| α, β, γ (°) | 90.00, 90.00, 90.00 |
| Wavelength (Å) | 0.97890 |
| Total reflections | 521,803 |
| Unique reflections | 40,044 |
| Redundancy | 13.00 (12.10) a |
| Mean I/σ (I) | 134.80/2.90 (1.90/1.10) |
| Completeness (%) | 99.70 (100.0) a |
| Rsym or R merge a | 0.074 (1.013) a |
| Refinement data | |
| Resolution range (Å) | 44.64–1.59 |
| Reflections in working set | 38,034 |
| Reflections in test set | 2,000 |
| R work b /R free c (%) | 0.18/0.20 |
| Mean temperature factor (Å2) | 32.23 |
| Bond lengths (Å) | 0.007 |
| Bond angles (°) | 0.844 |
a
Data in parentheses are values for the highest-resolution shells.
b
Rwork= Σhkl ||Fobs |−|Fcalc||/Σhkl|Fobs|, Fobs are observed structure factors, Fcalc are calculated structure factors.
c
Rfree, calculated similar as Rwork, with 5% of data from a test set excluded from the refinement calculation.