Table 1.
Data collection and refinement statistics
| Se MAD |
Native | +Lipida | |||
|---|---|---|---|---|---|
| Data set | Peak | Remote | Inflection | ||
| Data collection | |||||
| Wavelength (Å) | 0.9794 | 0.8981 | 0.9796 | 1.00 | 1.5418 |
| Resolution range (Å)b | 20–1.7 (1.76–1.70) | 20–1.7 (1.76–1.70) | 20–1.7 (1.76–1.70) | 20–1.50 (1.53–1.50) | 42–1.87 (1.94–1.87) |
| Total observations | 46 694 | 46 586 | 47 370 | 73 722 | 75 315 |
| Unique reflections | 23 037 | 23 083 | 23 220 | 18 209 | 9566 |
| Completeness (%)b | 90.0 (65.6) | 90.3 (65.7) | 90.3 (62.8) | 96.5 (100.0) | 97.6 (94.4) |
| Rmerge (%)b,c | 4.8 (20.9) | 5.0 (24.3) | 4.8 (22.2) | 4.4 (42.1) | 6.4 (32.7) |
| 〈I/σI〉 | 24.1 (3.5) | 20.7 (2.9) | 25.7(3.5) | 16.5 (3.0) | 21.5 (4.4) |
| Refinement | |||||
| Resolution range (Å)b | 20–1.5 (1.52–1.50) | 42–1.87 (1.89–1.87) | |||
| Rworkb,d | 22.0 (25) | 20.6 (26) | |||
| Rfreeb,e | 25.1 (32) | 24.9 (31) | |||
| Average B-factor (Å2) | |||||
| Main chain | 23.0 | 31.9 | |||
| Side chain | 25.2 | 33.7 | |||
| R.m.s. deviation | |||||
| Bond lengths (Å) | 0.013 | 0.0014 | |||
| Angles (deg) | 1.5 | 1.5 | |||
| aAnionic lipid, 1-hexanoyl-2-hydroxy-sn-glycerol-3-phosphate. | |||||
| bValues in parentheses correspond to the highest resolution shell. | |||||
| cRmerge=∑∣(Ihkl)−〈I〉∣/∑(Ihkl), where Ihkl is the integrated intensity of a given reflection. | |||||
| dRwork=(∑∣Fo−Fc∣)/(∑Fo), where Fo and Fc are observed and calculated structure factors. | |||||
| eA total of 5% of reflections were excluded from the refinement to calculate Rfree. | |||||