Table 2.
Data collection and reduction statistics of each data set of the four crystals D1, D5, D6 and D7.
| Crystal | D1 | D1 | D1 | D5 | D5 | D5 | D5 | D6 | D6 | D6 | D6 | D7 | D7 | D7 | D7 | D7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Data set name | native | sad1 | sad2 | native | sad1 | sad2 | sad3 | native | sad1 | sad2 | sad3 | sad1 | sad2 | sad3 | sad4 | sad5 |
| Rotation axis | ϕ | ϕ | ω | ϕ | ϕ | ω | ω | ϕ | ϕ | ϕ | ϕ | ϕ | ϕ | ϕ | ω | ω |
| κ angle ° | 0 | 0 | 15 | 0 | 0 | 15 | −15 | 0 | 0 | 15 | −20 | 0 | 20 | −20 | −20 | 20 |
| Unit cell parameters (Å) a, c |
55.5 115.3 | 55.6 115.4 | 55.7 115.7 | 55.5 115.2 | 55.6 115.3 | 55.8 115.7 | 55.8 115.9 | 55.5 115.2 | 55.5 115.3 | 55.5 115.3 | 55.5 115.3 | 55.4 115.0 | 55.4 115.1 | 55.4 115.1 | 55.4 115.1 | 55.4 115.1 |
| Transmission (%) | 50 | 50 | 50 | 40 | 40 | 40 | 40 | 30 | 20 | 20 | 20 | 5 | 5 | 5 | 5 | 5 |
| Number of frames | 600 | 800 | 900 | 500 | 800 | 900 | 900 | 900 | 2000 | 2000 | 2000 | 2500 | 2500 | 2500 | 900 | 900 |
| Resolution (Å) | 50–1.87 | 50–2.2 | 50–2.2 | 50–1.69 | 50–2.2 | 50–2.2 | 50–2.2 | 50–2.06 | 50–2.2 | 50–2.2 | 50–2.2 | 50–2.2 | 50–2.2 | 50–2.2 | 50–2.2 | 50–2.2 |
| (high resolution shell) | (1.98–1.87) | (2.33–2.20) | (2.33–2.20) | (1.79–1.69) | (2.33–2.20) | (2.33–2.20) | (2.33–2.20) | (2.18–2.06) | (2.33–2.20) | (2.33–2.20) | (2.33–2.20) | (2.33–2.20) | (2.33–2.20) | (2.33–2.20) | (2.33–2.20) | (2.33-2.20) |
| Measurements | 128676 (20494) | 98820 (13852) | 111618 (15430) | 146988 (23297) | 99638 (34465) | 113399 (15862) | 114873 (15953) | 148537 (23461) | 255226 (37097) | 254989 (36990) | 236275 (33731) | 310021 (36311) | 318759 (46076) | 317789 (46374) | 115449 (16966) | 114414 (16938) |
| Unique reflections | 28771 (4612) | 34083 (5286) | 34934 (5455) | 11988 (5489) | 13864 (5347) | 35031 (5530) | 35236 (5555) | 21618 (3457) | 35105 (5673) | 35126 (5698) | 34949 (5600) | 34810 (5630) | 34841 (5652) | 34840 (5652) | 34666 (5559) | 34622 (5556) |
| Multiplicity | 6.3 (6.2) | 2.9 (2.6) | 3.2 (2.8) | 3.8 (3.7) | 2.9 (2.6) | 3.2 (2.9) | 3.3 (2.9) | 6.9 (6.8) | 7.3 (6.5) | 7.3 (6.5) | 6.8 (6.0) | 8.9 (6.45) | 9.1(8.1) | 9.1 (8.2) | 3.3 (3.05) | 3.3 (3.05) |
| Completeness (%) | 99.6 (99.2) | 97.0 (92.8) | 98.3 (94.4) | 99.3 (99.0) | 98.1 (94.1) | 98.6 (95.5) | 98.8 (95.5) | 99.9 (99.7) | 99.9 (99.5) | 100 (99.9) | 99.8 (99.1) | 99.9 (99.6) | 100 (99.9) | 100 (99.9) | 99.4 (98.8) | 99.4 (98.9) |
| Rmeas | 3.9 (21.8) | 3.9 (14.8) | 6.0 (33.3) | 3.5 (42.1) | 3.0 (10.0) | 4.3 (25.1) | 6.1 (41.1) | 3.9 (24.6) | 4.3 (22.9) | 4.3 (23.0) | 4.4 (22.8) | 4.9 (13.7) | 5.6 (13.9) | 4.4 (13.4) | 4.4 (13.4) | 4.9 (13.5) |
| I/σ(I) | 25.84 (6.94) | 22.98 (7.03) | 16.34 (3.54) | 23.5 (3.4) | 29.93 (10.6) | 20.3 (4.5) | 18.00 (2.77) | 38.25 (8.25) | 36.34 (8.01) | 36.6 (7.96) | 34.8 (7.8) | 32.71 (11.46) | 29.28 (12.78) | 35.8 (13.5) | 21.6 (8.1) | 19.63 (8.04) |
| ΔF/σ(ΔF) | – | 2.134 (1.070) | 2.156 (0.982) | – | 2.172 (1.280) | 2.104 (0.900) | 1.803 (0.671) | – | 1.162 (0.827) | 1.185 (0.867) | 1.165 (0.860) | 1.088 (0.856) | 1.057 (0.884) | 1.144 (0.892) | 0.989 (0.852) | 0.999 (0.836) |
| ΔF/σ(ΔF) | – | 2.545 | 2.744 | – | 2.561 | 2.542 | 2.482 | – | 1.158 | 1.198 | 1.109 | 1.079 | 1.072 | 1.140 | 1.020 | 1.021 |
| at 2.9 Å a | ||||||||||||||||
a
ΔF/σ(ΔF) is the average anomalous signal from data truncated to dmin = 2.9 Å.