| Proteinase K | HEX-1 | |||||
|---|---|---|---|---|---|---|
| Chip 4 | Chip 5 | Xylose isomerase | γS-crystallin mutant | Loaded | In situ | |
| PDB code | — | — | 7njg | 7nje | 7nji | 7njh |
| Crystal centering | — | Yes | Yes | Yes | — | — |
| Normalized protein used (µg) | 300.0 | 202.5 | 400.0 | 55.0 | — | — |
| Collected features | 25600 | 17280 | 25600 | 25600 | 20736 | 25281 |
| Indexed features | 2751 | 3661 | 3040 | 1482 | 5100 | 2023 |
| Indexed diffraction patterns | 3855 | 4360 | 5186 | 1510 | 5520 | 2111 |
| Indexing rate† (%) | 15 | 25 | 20 | 6 | 27 | 8 |
| Indexed patterns per microgram of protein | 13 | 22 | 13 | 27 | ||
| Space group | P43212 | P43212 | I222 | P212121 | P6522 | P6522 |
| a, b, c (Å) | 68.4, 68.4, 108.4 | 68.4, 68.4, 108.2 | 94.5, 103.2, 99.8 | 38.4, 89.2, 111.3 | 58.9, 58.9, 193.0 | 58.6, 58.6, 192.7 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 68.49–1.65 (1.71–1.65) | 68.49–1.65 (1.71–1.65) | 71.94–1.90 (1.97–1.90) | 69.44–3.00 (3.11–3.00) | 192.31–2.30 (2.38–2.30) | 64.10–2.50 (2.59–2.50) |
| CC* (%) | 92.5 (79.1) | 95.4 (78.3) | 93.9 (76.6) | 98.9 (88.5) | 97.6 (74.3) | 96.0 (74.8) |
| R split (%) | 41.50 (66.25) | 32.91 (62.75) | 41.28 (96.66) | 28.96 (110.43) | 25.00 (100.71) | 28.39 (120.53) |
| 〈I/σ(I)〉 | 2.9 (1.8) | 3.6 (1.9) | 2.3 (1.1) | 2.5 (1.0) | 3.2 (1.2) | 3.1 (0.9) |
| Multiplicity | 45 (25) | 45 (24) | 111 (77) | 48 (34) | 93 (65) | 38 (26) |
| Completeness (%) | 100.00 (99.97) | 99.99 (99.97) | 100.00 (100.00) | 99.96 (100.00) | 100.00 (100.00) | 99.87 (99.86) |
| Resolution range for refinement (Å) | 51.57–1.90 (1.97–1.90) | 69.60–3.00 (3.11–3.00) | 51.01–2.30 (2.38–2.30) | 50.71–2.50 (2.59–2.50) | ||
| No. of reflections | 38717 (3834) | 8132 (787) | 9522 (917) | 7394 (706) | ||
| R work (%) | 20.16 (27.89) | 23.50 (37.96) | 21.93 (31.38) | 22.02 (34.15) | ||
| R free (%) | 24.40 (32.25) | 27.11 (47.85) | 26.01 (37.53) | 25.53 (36.60) | ||
| Mean B factor (Å2) | 22.74 | 52.64 | 47.52 | 55.55 | ||
| No. of non-H atoms | ||||||
| Protein | 3076 | 2903 | 1128 | 1128 | ||
| Ligands/ions | 1 | 0 | 0 | 0 | ||
| Water | 265 | 16 | 28 | 13 | ||
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.003 | 0.004 | 0.01 | 0.007 | ||
| Bond angles (°) | 0.6 | 0.84 | 1.16 | 0.89 | ||
| Ramachandran statistics | ||||||
| Favored (%) | 96.62 | 95.93 | 95.17 | 95.17 | ||
| Allowed (%) | 3.12 | 3.49 | 3.45 | 2.76 | ||
| Outliers (%) | 0.26 | 0.58 | 1.38 | 2.07 | ||
†
The indexing rate describes the indexed diffraction patterns per number of collected images.