Table 2. Phasing and anomalous signal analysis of data collected at different wavelengths.
| Data set | A2 | B1 | C1 | D1 |
|---|---|---|---|---|
| Wavelength () | 2.00 | 2.00 | 2.70 | 2.70 |
| Data resolution () | 50.002.70 | 50.002.70 | 50.002.95 | 50.003.20 |
| Best heavy-atom searching resolution () | 4.00 | 3.80 | 3.60 | N/A |
| Best phasing resolution () | 3.50 | 2.50 | 3.30 | N/A |
| † (%) | 2.14 | 3.61 | ||
| R anom ‡ | 0.023 | 0.033 | 0.054 | 0.059 |
| R p.i.m. § | 0.015 | 0.033 | 0.049 | 0.051 |
| R anom/R p.i.m | 1.53 | 1.00 | 1.10 | 1.16 |
| d/sig(d)¶ | 1.80 | 1.32 | 1.15 | 0.88 |
| CC(all/weak)†† | 47.40/23.42 | 30.16/9.55 | 35.79/11.22 | 34.19/10.83 |
| ‡‡ | 66.56 | 69.73 | 70.90 | 74.04 |
= F anom/F P = (2N A/N P)1/2 (f A/Z eff), where N A is the number of anomalous scatterers, N P is the approximate total number of non-H atoms and Z eff is the effective atomic number (6.7 for non-H protein atoms).
R
anom = 100
.
R
p.i.m. = 100
.
Calculated in the 50.003.10 resolution range.
Correlation coefficient in SHELXD.
Average phase difference between model phases and S-SAD experimental phases calculated by the program CPHASEMATCH in the CCP4 suite.