Table 1.
Statistics of the crystallographic analysis
| Structure determination (22 Se sites) | ||||||
|---|---|---|---|---|---|---|
| Data set | Resolution (Å) | Reflections, measured/unique | Completeness (%), overall/outer shell | Rsqym (%), overall/outer shell | Phasing power, isoacentric/centric | Rcullis, ano/iso |
| Crystal 1—native | ||||||
| λ=0.9840 Å | 24.0–2.10 | 460410/84627 | 99.6/99.9 | 9.8/31.0 | — | — |
| Crystal 2—Se-Met | ||||||
| λ1=0.9792 Å | 24.0–2.35 | 746069/115452 | 99.8/99.9 | 7.3/29.8 | 3.09/2.05 | 0.89/0.53 |
| λ2=0.9794 Å | 24.0–2.35 | 670003/108347 | 100.0/99.9 | 8.4/28.8 | 2.83/1.31 | 0.86/0.52 |
| λ3=0.9641 Å | 24.0–2.35 | 644465/104178 | 100.0/100.0 | 9.1/29.9 | 2.70/1.29 | 0.85/0.54 |
| Crystal 3—Se-Met | ||||||
| λ=0.9840 Å | 24.0–2.12 | 753778/78239 | 93.4/76.8 | 6.3/31.3 | 2.43/1.23 | —/0.58 |
| Overall figure of merit=0.68 | ||||||
| Refinement—crystal 3 | ||||||
| |
Resolution (Å) |
Completeness (%) |
R-factor |
Free R-factor |
||
| Data with ∣F∣>2σ∣F∣) | 24.0–2.12 | 90.4 | 0.204 | 0.233 | ||
| R.m.s.d. |
Bond lengths, 0.0127 Å |
Bond angles, 1.53° |
|
|
|
|
| Rsym=Σ∣I−〈I〉∣/ΣI, where I=observed intensity, 〈I〉=average intensity obtained from multiple observations of symmetry-related reflections; phasing power=r.m.s.d.; (∣FH∣/E), ∣FH∣=heavy atom structure factor amplitude; E=residual lack of closure. r.m.s.d. bond lengths and r.m.s.d. bond angles are the respective root mean square deviations from ideal values. Free R-factor was calculated with 5% of data omitted from the structure refinement. | ||||||