Table 1. Data-collection statistics for the six crystal forms of LpNTPDase1.
Values in parentheses are for the highest resolution shell.
| Crystal form | I | II | III | IV | V | VI |
|---|---|---|---|---|---|---|
| Position of His tag | N | C | C | C | C | N |
| X-ray source | BL14.1, BESSY | BL14.2, BESSY | BL14.2, BESSY | BL14.2, BESSY | BL14.2, BESSY | BL14.1, BESSY |
| Wavelength (Å) | 0.9181 | 1.21435 | 1.9 | 0.9181 | 0.9181 | 0.9181 |
| Space group | P321 | P21 | P212121 | P63 | P3221 | P6322 |
| Unit-cell parameters | ||||||
| a (Å) | 103.88 | 62.51 | 79.97 | 155.99 | 129.71 | 143.69 |
| b (Å) | 103.88 | 86.19 | 84.31 | 155.99 | 129.71 | 143.69 |
| c (Å) | 75.40 | 72.22 | 102.11 | 79.22 | 162.56 | 75.17 |
| α (°) | 90 | 90 | 90 | 90 | 90 | 90 |
| β (°) | 90 | 107.13 | 90 | 90 | 90 | 90 |
| γ (°) | 120 | 90 | 90 | 120 | 120 | 120 |
| Wilson B factor (Å2) | 15.8 | 14.6 | 23.0 | 25.1 | 66.0 | 17.5 |
| Resolution range (Å) | 28.89–1.40 (1.48–1.40) | 29.21–1.40 (1.48–1.40) | 32.51–2.02 (2.13–2.02) | 34.17–1.99 (2.10–1.99) | 29.36–2.50 (2.65–2.50) | 29.38–1.70 (1.84–1.70) |
| Unique reflections | 92381 (13418) | 138132 (15705) | 43436 (5681) | 74335 (10249) | 55117 (7966) | 50327 (7103) |
| Average multiplicity | 6.2 (6.1) | 4.5 (3.1) | 14.2 (7.3) | 5.7 (4.5) | 6.3 (6.3) | 14.5 (4.3) |
| Anomalous multiplicity | 3.2 (3.1) | 2.3 (1.6) | 7.4 (3.8) | 2.9 (2.3) | 3.3 (3.2) | 7.6 (2.2) |
| Completeness (%) | 100 (100) | 96.2 (75.1) | 94.4 (86.0) | 99.1 (94.1) | 99.9 (100.0) | 99.3 (97.7) |
| Anomalous completeness (%) | 100 (100) | 85.5 (61.5) | 94.2 (85.2) | 97.5 (85.3) | 100.0 (100.0) | 99.4 (97.7) |
| Mean I/σ(I) | 16.2 (2.2) | 21.0 (3.7) | 41.3 (10.8) | 6.9 (2.3) | 11.8 (2.2) | 18.1 (2.3) |
| R merge (%) | 5.2 (74.0) | 3.6 (23.3) | 4.3 (15.7) | 13.7 (44.8) | 8.6 (76.9) | 10.3 (56.1) |
| R meas (all) (%) | 6.1 (89.8) | 4.3 (33.0) | 4.7 (18.0) | 16.0 (57.5) | 10.2 (91.9) | 12.1 (74.0) |
| R p.i.m. (all) (%) | 2.4 (36.2) | 1.8 (18.4) | 1.2 (6.5) | 6.5 (26.0) | 4.0 (36.3) | 3.0 (35.0) |
| R anom (%) | 2.3 (36.2) | 1.8 (21.2) | 1.5 (6.2) | 5.5 (30.8) | 3.7 (33.8) | 5.9 (35.1) |
| Molecules per asymmeric unit | 1 | 2 | 2 | 2 | 4 | 1 |
| Solvent content (%) | 56 | 41 | 40 | 45 | 48 | 54 |