Table 3. Data-collection and reduction statistics.
Values in parentheses are for the highest resolution shell. The inverse-beam mode of data collection was used to collect all data sets except for data set 2. Inverse-beam mode is denoted by N + N, where N is the number of frames.
| Crystal/data set | 1 | 2 | 3 | 4 | 5 | All |
|---|---|---|---|---|---|---|
| Unit-cell parameters | ||||||
| a () | 292.270 | 291.284 | 291.969 | 291.595 | 291.578 | 291.739 |
| c () | 99.551 | 99.501 | 99.576 | 99.441 | 99.428 | 99.500 |
| No. of frames | 400 + 400 | 400 + 400 | 400 + 400 | 400 + 400 | 400 + 400 | 4000 |
| Bragg spacings () | 402.30 (2.362.30) | 402.30 (2.362.30) | 302.30 (2.362.30) | 402.30 (2.362.30) | 402.50 (2.572.50) | 402.30 (2.362.30) |
| Measurements | 2819882 | 2994574 | 2835994 | 2999571 | 2384284 | 14034502 |
| Multiplicity | 29.9 (11.6) | 31.7 (29.8) | 30.1 (15.9) | 31.7 (30.6) | 32.3 (31.2) | 148.5 (87.1) |
| Completeness (%) | 99.7 (96.3) | 100.0 (100.0) | 99.9 (99.3) | 100.0 (100.0) | 99.9 (98.9) | 100.0 (100.0) |
| R meas † | 0.121 (0.630) | 0.093 (0.388) | 0.112 (0.493) | 0.102 (0.554) | 0.158 (0.690) | 0.125 (0.498) |
| R p.i.m. ‡ | 0.030 (0.254) | 0.024 (0.099) | 0.028 (0.171) | 0.025 (0.139) | 0.038 (0.171) | 0.014 (0.074) |
| I/(I)§ | 29.3 (4.3) | 35.2 (11.9) | 30.7 (6.6) | 37.0 (9.5) | 29.1 (8.1) | 64.5 (16.2) |
| RACC (%) [rank¶] | 67.3 [3] | 70.3 [2] | 63.7 [4] | 74.2 [1] | 52.6 [5] | 100.0 |
| F/(F)†† | 0.93 | 0.91 | 0.96 | 1.10 | 0.92 | 1.67 |
| Anomalous CC‡‡ (%) | 6.8 | 2.1 | 4.0 | 14.2 | 8.3 | 41.8 |
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/(I) = I(hkl)/[I(hkl)], where I(hkl) is the weighted mean of all measurements for reflection hkl and [I(hkl)] is the standard deviation of the weighted mean. The values are as reported from SCALA as Mn(I/sd).
Rank of the anomalous correlation coefficient of individual data sets to the merged data.
F/(F) is the average anomalous signal from data truncated to d min = 3.5. The values are derived using CCP4 programs and are computed by SFTOOLS as |F|/(F), where F = |F(h)| |F(h)|.
Anomalous correlation coefficient evaluated from data truncated to d min = 3.5.