Table I. Summary of data collection and refinement statistics.
| SeMet crystal |
Native | +CTP | +ATP | ||||
|---|---|---|---|---|---|---|---|
| Peak | Edge | Remote1 | Remote2 | ||||
| Data collection | |||||||
| Beam line | BL41XU | BL41XU | BL41XU | BL44XU | |||
| Wavelength (Å) | 0.9792 | 0.9795 | 0.9843 | 0.9753 | 0.9740 | 0.9704 | 1.0000 |
| Resolution (Å) | 50–3.0 | 50–3.0 | 50–3.0 | 50–3.0 | 50–2.0 | 50–2.0 | 50–2.7 |
| Unique reflections | 10 258 | 10 413 | 10 427 | 10 458 | 32 398 | 31 484 | 14 279 |
| Redundancy | 3.5 | 3.5 | 3.5 | 3.5 | 3.2 | 2.7 | 3.4 |
| Completeness (%) | 99.3 (98.5) | 99.0 (96.7) | 99.2 (97.7) | 99.2 (97.9) | 95.6 (87.3) | 90.5 (80.3) | 98.1 (80.7) |
| I/σ(I) | 20.1 (7.6) | 20.6 (7.2) | 20.4 (6.8) | 19.9 (6.1) | 20.0 (3.5) | 12.8 (1.8) | 13.8 (2.5) |
|
Rsym (%) |
6.3 (12.0) |
4.5 (12.1) |
4.2 (11.6) |
5.0 (13.5) |
3.9 (16.8) |
6.3 (35.6) |
5.8 (21.3) |
| Phasing statistics | |||||||
| No. of sites | 5 | 5 | 5 | 5 | |||
| Phasing power | |||||||
| Iso (acent/cent) | 0.42/0.31 | – | 0.72/0.52 | 0.94/0.61 | |||
| Rcullis | |||||||
| Iso (acent/cent) | 0.96/0.93 | – | 0.90/0.88 | 0.87/0.84 | |||
| Ano | 0.74 | 0.89 | 0.84 | 0.98 | |||
| FOM (acent/cent) |
|
0.47/0.41 |
|
|
|
|
|
| Refinement statistics | |||||||
| Resolution (Å) | 50–2.0 | 50–2.0 | 50–2.7 | ||||
| Reflections | 32 398 | 31 484 | 14 279 | ||||
| Protein atoms | 3560 | 3578 | 3578 | ||||
| Water oxygens | 305 | 287 | 121 | ||||
| Rwork (%) | 19.8 | 20.9 | 20.5 | ||||
| Rfree (%) | 24.2 | 24.9 | 26.0 | ||||
| R.m.s.d. bond lengths (Å) | 0.0061 | 0.0177 | 0.0065 | ||||
| R.m.s.d. bond angles (°) | 1.27 | 1.70 | 1.48 | ||||
| R.m.s.d. dihedrals (°) | 21.54 | 22.49 | 22.47 | ||||
| R.m.s.d. impropers (°) | 0.89 | 1.16 | 1.02 | ||||
The numbers in parentheses are for the last shell.
Rsym = Σ |Iavg – Ii|/ ΣIi
Rcullis = Σ||FPH + FP| – FH(calc)|/Σ|FPH|
Rwork = Σ|Fo – Fc|/ΣFo for reflections of work set.
Rfree = Σ|Fo – Fc|/ΣFo for reflections of test set (10% of total reflections).