Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Inactive (PDB entry 7lz9) | Activated (PDB entry 7lza) | |
|---|---|---|
| Data-collection statistics | ||
| Diffraction source | Beamline 17-ID-1 (AMX), NSLS-II | Beamline 17-ID-1 (AMX), NSLS-II |
| Wavelength (Å) | 0.920089 | 0.920091 |
| Temperature (K) | 100 | 100 |
| Detector | EIGER 9M | EIGER 9M |
| Resolution range (Å) | 32.75–2.30 (2.38–2.30) | 28.85–2.03 (2.10–2.03) |
| Space group | P6522 | P6522 |
| a, b, c (Å) | 74.38, 74.38, 138.23 | 97.37, 97.37, 118.65 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| Total No. of observations | 27079 (24618) | 94478 (8396) |
| No. of unique reflections | 10592 (1033) | 21574 (1981) |
| Average multiplicity | 25.6 (23.8) | 4.4 (4.2) |
| Completeness (%) | 99.5 (98.9) | 97.5 (91.8) |
| Mean I/σ(I) | 10.9 (1.9) | 15.3 (3.5) |
| Estimated Wilson B factor (Å2) | 33.8 | 42.4 |
| R merge † | 0.246 (1.953) | 0.052 (0.406) |
| R meas ‡ | 0.251 (1.996) | 0.059 (0.463) |
| R p.i.m. § | 0.049 (0.404) | 0.028 (0.145) |
| CC1/2 ¶ | 0.998 (0.696) | 0.998 (0.916) |
| Refinement and model statistics | ||
| Resolution range (Å) | 32.75–2.30 (2.38–2.30) | 28.85–2.03 (2.10–2.03) |
| No. of reflections used | 10062 (1033) | 21562 (1978) |
| Reflections used for R free | 529 (52) | 1077 (98) |
| R work | 0.202 (0.268) | 0.182 (0.198) |
| R free | 0.256 (0.339) | 0.222 (0.252) |
| Solvent content (%) | 44 | 62 |
| No. of non-H atoms | ||
| Protein | 1594 | 1685 |
| Water | 28 | 184 |
| Mg2+ | 1 | 1 |
| {\rm BeF}_{3}^{-} | — | 1 |
| Average B value (Å2) | 43.0 | 41.4 |
| R.m.s. deviations from ideality | ||
| Bond lengths (Å) | 0.003 | 0.01 |
| Angles (°) | 0.59 | 0.85 |
| Residue distribution in Ramachandran plot | ||
| Most favored region (%) | 97.6 | 97.2 |
| Allowed (%) | 2.4 | 2.8 |
| Outliers (%) | 0.0 | 0.0 |
| Clashscore | 1.86 | 3.52 |
R merge = \textstyle \sum_{hkl}\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl), where Ii (hkl) is the ith measurement of reflection hkl.
R meas (or redundancy-independent R merge) = \textstyle \sum_{hkl}\{N(hkl)/[N(hkl)-1]\}^{1/2}\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl), where I i(hkl) is the ith measurement and N(hkl) is the redundancy of each unique reflection hkl (Diederichs & Karplus, 1997 ▸).
R p.i.m. = \textstyle \sum_{hkl}\{1/[N(hkl)-1]\}^{1/2}\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl), where I i (hkl) is the ith measurement and N(hkl) is the redundancy of each unique reflection hkl (Weiss, 2001 ▸).
CC1/2 is the correlation coefficient between two randomly chosen half data sets (Karplus & Diederichs, 2012 ▸).