Table 3. Data-collection and reduction statistics for ThiT at 6 keV.
Notes are the same as for Table 1 ▶ except that anomalous CC, RACC and ΔF/σ(ΔF) were evaluated from data truncated to d min = 4.0 Å.
| Crystal/data | ThiT-1 | ThiT-2 | ThiT-3 | ThiT-4 | ThiT-5 | Merged (5) |
|---|---|---|---|---|---|---|
| Unit-cell parameters | ||||||
| a (Å) | 95.64 | 95.38 | 95.70 | 95.49 | 95.878 | 95.65 |
| c (Å) | 125.21 | 124.66 | 124.83 | 124.81 | 125.28 | 125.03 |
| No. of frames | 360 × 2 | 220 × 2 | 180 × 2 | 360 | 360 × 2 | 2600 |
| Rotation span (°) | 360 × 2 | 220 × 2 | 180 × 2 | 360 | 360 × 2 | 2600 |
| Bragg spacings (Å) | 40–3.01 (3.09–3.01) | 40–3.21 (3.29–3.21) | 40–3.10 (3.18–3.10) | 40–3.10 (3.18–3.10) | 40–3.01 (3.09–3.01) | 40–3.0 (3.08–3.00) |
| Total reflections | 531220 | 286404 | 226488 | 255206 | 538576 | 1918529 |
| Unique reflections | 13578 | 11179 | 12392 | 12338 | 13674 | 13687 |
| Multiplicity | 39.1 (21.7) | 25.6 (22.6) | 18.3 (11.4) | 20.7 (14.9) | 39.4 (21.0) | 140.2 (68.0) |
| Completeness (%) | 99.7 (96.8) | 99.8 (97.9) | 99.6 (94.8) | 99.6 (95.9) | 99.9 (99.0) | 99.8 (98.1) |
| R meas | 0.195 (1.883) | 0.182 (1.438) | 0.163 (1.243) | 0.254 (1.880) | 0.206 (1.498) | 0.271 (2.047) |
| R p.i.m. | 0.043 (0.545) | 0.049 (0.412) | 0.052 (0.499) | 0.076 (0.650) | 0.045 (0.446) | 0.031 (0.332) |
| 〈I/σ(I)〉 | 26.3 (1.7) | 23.6 (3.0) | 21.7 (1.9) | 15.0 (1.5) | 28.9 (2.3) | 39.9 (3.0) |
| 〈ΔF/σ(ΔF)〉 | 1.10 (0.94) | 0.95 (0.83) | 0.86 (0.74) | 0.86 (0.81) | 1.11 (0.93) | 1.31 (0.98) |
| RACC (%) [rank] | 68.4 [2′] | 53.3 [3′] | 49.0 [4′] | 40.0 [5′] | 77.8 [1′] | 100.0 |
| Anomalous CC (%) | 36.7 | 24.6 | 22.5 | 13.3 | 37.7 | 51.5 |