Table I.
X-ray Data Collection and Refinement Statistics
| Data set name | Xe-HR | Xe-High | Xe-Low | NaBr |
|---|---|---|---|---|
| Data collection statistics | ||||
| Beam line | CHESS F1 | BNL-X6a | BNL-X6a | CHESS-F2 |
| Wavelength (Å) | 0.9179 | 0.9541 | 1.746 | 0.9202 |
| Space group | P21 | P21 | P21 | P21 |
| Ref (total/unique) | 233,295/103,949 | 463,519/72,781 | 280,225/50,583 | 205,964/57,513 |
| Unit cell (Å) | a = 40.539 | a = 40.135 | a = 40.254 | a = 40.19 |
| b = 114.53 | b = 114.30 | b = 114.94 | b = 114.71 | |
| c = 172.045 | c = 171.38 | c = 171.71 | c = 171.39 | |
| β-angle (°) | 91.014 | 90.477 | 90.628 | 90.65 |
| Resolution (Å) | 20.0–1.95 | 40.0–2.2 | 30.0–2.5 | 30.0–2.4 |
| Completeness (%) | 91.9 (74.1) | 92.8 (66.9) | 94.1 (68.1) | 93.9 (81.2) |
| Redundancy | 2.4 (1.9) | 6.4 (4.0) | 5.5 (4.1) | 3.6 (3.1) |
| Rsyma | 8.3 (37.6) | 6.5 (41.3) | 8.6 (25.7) | 7.6 (35.6) |
| 〈I〉 / 〈σ(I) 〉 | 11.1 (1.3) | 17.6 (2.3) | 14.2 (3.7) | 16.2 (3.4) |
| Refinement statistics (Xe-HR) | ||||
| Resolution reflection used (Å) | 20–1.98 | |||
| Protein residues in the model | ||||
| Bundle A | 708 | |||
| Bundle B | 668 | |||
| Water molecules | 1590 | |||
| Ligand atoms | 18 | |||
| Rfactor/Rfreeb (%) | 23.4/26.8 | |||
| Rmsd bond lengths (Å) | 0.007 | |||
| Rmsd bond angles (deg) | 1.26 | |||
| ϕψ most favored (%) | 90.1 | |||
| ϕψ additionally favored (%) | 7.2 | |||
| ϕψ generously favored (%) | 2.6 | |||
| ϕψ disallowed (%) | 0 | |||
| Average B-factor (Å2) | ||||
| Wilson B-factor | 22.4 | |||
| Bundle A | 37.9 | |||
| Bundle B | 41.8 | |||
| Water | 44.2 | |||
| Calcium (Ca1) | 21.4 | |||
| Chloride (Cl1) | 28.2 | |||
| Xenon (Xe1, Xe2, Xe3, Xe4, Xe5, X5, Xe6, Xe7) | 59.9, 34.0, 39.4, 73.9, 33.8, 31.6, 96.2 | |||
The numbers in parenthesis refer to the statistics for the outer resolution shell.
a
Rsym = Σi,h|I(i,h) − <I(h)> |/ Σi,h|I(i,h) | where I(i,h) and <I(h)> are the ith and mean measurement of intensity of reflection h.
b
The Rfree value was calculated using 5% of the data.