Table 1.
Data collection, phase determination and refinement statistics of DMP19 crystals
| Data collection | Edge | Peak | High remote | Native |
|---|---|---|---|---|
| Wavelength (Å) | 1.0400 | 1.0397 | 1.0229 | 1.5418 |
| Space group | P21 | P21 | ||
| Unit cell a, b, c (Å) | 43.2, 66.3, 58.9 | 43.9, 65.3, 59.1 | ||
| β (°) | 97.6 | 99.7 | ||
| Resolution (Å) | 50–2.47 (2.56–2.47) | 50–2.47 (2.56–2.47) | 50–2.43 (2.52–2.43) | 25–2.0 (2.07–2.0) |
| Unique reflections | 11 840 (1168) | 11 907 (1198) | 12 453 (1219) | 22 353 (2218) |
| Redundancy | 3.7 (3.3) | 7.4 (6.7) | 3.7 (3.2) | 9.6 (9.3) |
| Completeness (%) | 99.4 (98.4) | 99.6 (99.4) | 99.3 (97.4) | 100.0 (100.0) |
| I/σ(I) | 36.8 (4.4) | 53.8 (7.4) | 35.1 (3.8) | 64.8 (11.8) |
| Rmerge (%) | 5.4 (34.5) | 6.4 (32.1) | 6.5 (38.7) | 5.2 (30.9) |
| Phasing | Refinement | |||
|---|---|---|---|---|
| Resolution (Å) | 30–2.5 | No. of reflections | 11201 (1046)a | 22063 (2126) |
| Initial number of sites | 1 | Rwork (%) | 24.4 (33.9) | 16.3 (19.3) |
| Initial Fig. of merit | 0.51 | Rfree (%) | 30.8 (44.3) | 20.2 (23.6) |
| Initial Z-score | 10.8 | Bond r.m.s.d. (Å) | 0.013 | 0.016 |
| Final number of sites | 6 | Angle r.m.s.d. (°) | 1.65 | 1.7 |
| Final Fig. of merit | 0.54 | Most favored (%) | 89.8b | 97.2 |
| Final Z-score | 27.1 | Allowed (%) | 9.5b | 2.8 |
| Amino acids built | 212 | Protein B/atoms | 51.6/2532 | 30.2/2596 |
| Rigid-body R-value | 0.49 | Solvent B/atoms | 71.6/6c | 46.3/349 |
aThree data sets were merged for 30–2.5 Å resolution using SCALEPACK with an Rmerge of 5.7%.
bThe remaining 0.7% was due to Ser39 in a loop, and probably due to the strong NCS constraints.
cOne gold had occupancy of 0.98, two had 0.76 and the other three had 0.37, all with similar B-values.