Table 1.
Data collection and refinement statistics.
| Dansyl-sarcosine |
Dansyl-Norvaline |
Dansyl-Phe |
Dansyl-Asn |
Dansyl-Asn |
Dansyl-Arg |
Dansyl-Glu |
|
|---|---|---|---|---|---|---|---|
| Myristate | − | − | − | − | + | + | + |
| Data collection | |||||||
| Space group | P1 | P1 | P1 | P1 | C2 | C2 | C2 |
| Resolution range (Å) | 52.0–2.9 | 49.6–2.45 | 44.5–2.4 | 35.1–2.6 | 22.5–2.4 | 32.6–2.65 | 21.4–2.7 |
| Nrefs | 27,597 | 42,048 | 49,448 | 37,571 | 25,305 | 19,137 | 18,820 |
| Multiplicitya | 1.9 (1.9) | 1.8 (1.9) | 1.8 (1.8) | 2.0 (2.0) | 1.9 (1.9) | 2.7 (2.7) | 2.8 (2.8) |
| Completeness (%)a | 96.9 (98.4) | 90.6 (85.6) | 88.0 (78.2) | 97.7 (97.4) | 96.3 (96.7) | 97.4 (99.)) | 98.5 (99.3) |
| Rmerge (%)a,b | 11.2 (37.1) | 7.2 (51.0) | 8.4 (38.2) | 4.6 (38.5) | 4.0 (31.4) | 6.3 (40.0) | 5.9 (32.3) |
| I/σI | 6.6 (2.1) | 9.7 (2.9) | 8.3 (1.4) | 10.4 (2.3) | 11.4 (2.6) | 10.6 (2.8) | 12.1 (3.6) |
| Refinement | |||||||
| No. atoms (exc. H) | 8285 | 8481 | 8440 | 8327 | 4775 | 4607 | 4630 |
| No. of waters | 26 | 28 | 18 | 35 | 39 | 23 | 32 |
| Rmodel (%)c | 22.0 | 22.8 | 22.8 | 20.7 | 20.6 | 19.1 | 19.0 |
| Rfree (%)d | 25.6 | 25.7 | 25.6 | 24.8 | 25.0 | 25.2 | 25.1 |
| RMSbonds (Å) | 0.009 | 0.009 | 0.009 | 0.007 | 0.007 | 0.007 | 0.007 |
| RMSangles (°) | 1.29 | 1.23 | 1.26 | 1.22 | 1.23 | 1.22 | 1.24 |
| Average B-factor (Åb) | 73.0 | 75.3 | 73.4 | 64.8 | 54.4 | 56.2 | 54.0 |
| Ramachandran plote (%core/allowed) | 87.3/12.2 | 88.6/10.8 | 89.2/10.1 | 89.7/9.7 | 91.9/7.9 | 91.7/7.9 | 90.1/9.9 |
| PDB ID | 2xvq | 2xw1 | 2xw0 | 2xvu | 2xvv | 2xvw | 2xsi |
a
Values for the outermost resolution shell are given in parentheses.
b
Rmerge (%) = 100 × ∑h ∑j |Ihj − Ih|/∑h∑jIhj, where Ih is the weighted mean intensity of the symmetry related reflections Ihj.
c
Rmodel (%) = 100 × ∑hkl |Fobs − Fcalc|/∑hklFobs, where Fobs and Fcalc are the observed and calculated structure factors, respectively.
d
Rfree (%) is the Rmodel (%) calculated using a randomly selected 5% sample of reflection data omitted from refinement.
e
Numbers determined using Procheck (Laskowski et al., 1993).