Table 1. Data-collection and reduction statistics for two CysZ crystals at 6 and 7 keV.
Values in parentheses are for the highest resolution shell.
| Crystal | CysZ-1 | CysZ-2 | ||||
|---|---|---|---|---|---|---|
| Data | 6 keV (first) | 7 keV (second) | 6 keV (second) | 7 keV (first) | 6 keV merged | 7 keV merged |
| Unit-cell parameters | ||||||
| a (Å) | 128.92 | 128.97 | 128.83 | 128.79 | 128.87 | 128.88 |
| b (Å) | 81.49 | 81.48 | 81.34 | 81.30 | 81.42 | 81.39 |
| c (Å) | 100.31 | 100.38 | 100.20 | 100.14 | 100.25 | 100.26 |
| β (°) | 124.96 | 124.93 | 124.91 | 124.94 | 124.93 | 124.93 |
| No. of frames | 360 | 360 | 360 | 360 | 720 | 720 |
| Rotation span (°) | 360 | 360 | 360 | 360 | 720 | 720 |
| Bragg spacings (Å) | 40–3.20 (3.29–3.20) | 40–3.20 (3.29–3.20) | 40–3.20 (3.29–3.20) | 40–3.20 (3.29–3.20) | 40–3.20 (3.29–3.20) | 40–3.20 (3.29–3.20) |
| Total reflections | 102357 | 103490 | 102808 | 104401 | 205102 | 207799 |
| Unique reflections | 13722 | 13829 | 13725 | 13807 | 14019 | 14007 |
| Multiplicity | 7.5 (6.7) | 7.5 (7.2) | 7.5 (6.8) | 7.6 (7.5) | 14.6 (12.8) | 14.8 (14.1) |
| Completeness (%) | 98.2 (95.0) | 98.8 (95.9) | 98.1 (95.7) | 98.9 (97.1) | 99.8 (98.3) | 99.8 (98.7) |
| R meas † | 0.043 (0.205) | 0.039 (0.158) | 0.052 (0.247) | 0.044 (0.155) | 0.066 (0.268) | 0.057 (0.204) |
| R p.i.m. ‡ | 0.022 (0.108) | 0.020 (0.082) | 0.027 (0.129) | 0.022 (0.079) | 0.024 (0.103) | 0.020 (0.075) |
| 〈I/σ(I)〉§ | 40.8 (10.1) | 45.4 (14.4) | 34.1 (7.9) | 41.7 (13.8) | 39.7 (10.9) | 44.5 (16.2) |
| 〈ΔF/σ(ΔF)〉¶ | 1.10 (0.86) | 0.98 (0.80) | 1.04 (0.86) | 0.99 (0.85) | 1.01 (0.79) | 0.84 (0.70) |
| Anomalous CC†† (%) | 35.5 | 32.9 | 28.9 | 25.9 | 22.8 | 12.6 |
| FOM | 0.275 | 0.264 | 0.252 | 0.309 | 0.279 | 0.300 |
| MapCC before DM (%) | 27.9 | 23.4 | 23.1 | 22.2 | 31.3 | 30.0 |
| MapCC after DM (%) | 46.1 | 36.0 | 39.6 | 32.9 | 51.7 | 49.9 |
†
R meas is the redundancy-independent (multiplicity-weighted) R merge as reported from SCALA.
‡
R p.i.m. is the precision-indicating (multiplicity-weighted) R merge as reported from SCALA.
§
〈I/σ(I)〉 = 〈〈I(hkl)〉/〈σ[〈I(hkl)〉]〉, where 〈I(hkl)〉 is the weighted mean of all measurements for a reflection hkl and σ[〈I(hkl)〉] is the standard deviation of the weighted mean. The values are as reported from SCALA as Mn(I/sd).
¶
〈ΔF/σ(ΔF)〉 is the average anomalous signal from data truncated to d min = 3.5 Å. The values were derived using CCP4 programs and were computed by SFTOOLS as 〈ΔF/σ(ΔF)〉 where ΔF = |F(h)| − |F(−h)|.
††
Anomalous correlation coefficient evaluated from data truncated to d min = 3.2 Å.