Table 1. Data collection and structure refinement statistics of P. aeruginosa CupB2.
| Data collection | ||
| Derivative | Native | |
| Source/Stationa | BL17U | |
| Wavelength (Å) | 0.9798 | |
| Resolution range (Å) | 84.1-2.5 | |
| Observations (I/(I) >0) | 2738020 | |
| Unique reflections (I/σ(I) >0) | 17834 | |
| High resolution shell (Å) | 2.64-2.50 | |
| Rsym (%) b,c | 7.3 (11.7) | |
| <I/σ(I)>c | 15.5 (8.0) | |
| Completenessc (%) | 98.3 (95.8) | |
| Redundancyc | 5.7 (5.2) | |
| Structure refinement | ||
| Resolution range (Å) | 84.1 – 2.5 | |
| R-factor (%) | 19.8 | |
| R-factor (high resolution shell)d | 30 | |
| R free (%)e | 25.9 | |
| R free (high resolution shell) | 36.9 | |
| Total number of non-hydrogen atoms | ||
| Protein atoms | 2946 | |
| Water molecules | 194 | |
| R.m.s. deviations:f | ||
| Bond length (Å) | 0.019 | |
| Bond angle (°) | 1.757 | |
| Main chain B-factors (Å2) | 0.8 | |
| Side chain B-factors (Å2) | 1.981 | |
| Wilson B-factor (Å2) | 48.3 | |
| Average B-factor protein atoms (Å2) | 21.3 | |
| Average B-factor solvent atoms (Å2) | 27.5 |
a
Beamline designations refer to the Shanghai Synchrotron Radiation Facility, Shanghai, P. R. of China.
b
R sym = ∑(I-<I>)2/∑I 2.
c
overall, high resolution shell in parentheses.
d
high resolution shell: 2.64- 2.50 Å.
e
R free calculated using 5% of total reflections omitted from refinement.
f
R.m.s. deviations report root mean square deviations from ideal bond lengths/angles and of B-factors between bonded atoms [35].