LUX–DNA | Urease | |||||
---|---|---|---|---|---|---|
All | GA | HCA | All | GA | HCA | |
No. of sub-data sets | 204 | 36 | 77 | 127 | 39 | 79 |
HCA CC cutoff | — | — | 0.75 | — | — | 0.8 |
GA population size | — | 25 | — | — | 20 | — |
GA generations | — | 300 | — | — | 250 | — |
GA R weight | — | 1 | — | — | 1 | — |
GA I weight | — | 2.5 | — | — | 3 | — |
GA CC1/2 weight | — | 1 | — | — | 2 | — |
GA groups | — | 3 | — | — | 3 | — |
Data sets in common between GA and HCA | — | 26 | — | — | 34 | — |
Sub data-set R meas,inner † | ‡ | ‡ | ‡ | 15.3 (18.9) | 5.2 (3.0) | 6.5 (3.4) |
Sub data-set 〈I/σ(I)〉inner † | ‡ | ‡ | ‡ | 10.9 (6.7) | 16.6 (6.2) | 14.1 (5.8) |
Sub data-set completeness† (%) | 5.4 (1.2) | 5.7 (0.9) | 5.8 (0.8) | 42.9 (4.9) | 43.9 (2.3) | 43.5 (3.1) |
Resolution range (Å) | ||||||
Overall | 68.86–2.80 | 68.86–2.80 | 68.86–2.80 | 98.38–2.09 | 98.38–2.09 | 98.38–2.09 |
Outer shell | 2.87–2.80 | 2.87–2.80 | 2.87–2.80 | 2.14–2.09 | 2.14–2.09 | 2.14–2.09 |
Total No. of reflections | ||||||
Overall | 292976 | 70083 | 118205 | 20341640 | 5794906 | 12815153 |
Outer shell | 16922 | 4231 | 7949 | 749997 | 182806 | 608053 |
No. of unique reflections | ||||||
Overall | 14499 | 14224 | 14024 | 107644 | 107603 | 105577 |
Outer shell | 1039 | 928 | 1000 | 7320 | 7016 | 7173 |
Completeness (%) | ||||||
Inner shell | 100.0 | 94.5 | 96.2 | 99.9 | 99.9 | 100.0 |
Outer shell | 100.1 | 89.3 | 99.5 | 100.0 | 87.5 | 100.0 |
Overall | 99.9 | 98.0 | 99.4 | 100.0 | 99.1 | 100.0 |
Multiplicity | ||||||
Inner shell | 22.6 | 5.3 | 9.0 | 224.3 | 66.9 | 146.0 |
Outer shell | 16.3 | 4.1 | 7.9 | 102.4 | 22.8 | 84.8 |
Overall | 20.2 | 4.8 | 8.4 | 189.0 | 53.4 | 121.4 |
R factor (%) | ||||||
Inner shell | 71.0 | 17.0 | 32.6 | 93.5 | 6.7 | 8.4 |
Outer shell | 187.0 | 83.2 | 141.3 | 157.8 | 128.8 | 145.0 |
Overall | 74.5 | 37.0 | 50.3 | 86.0 | 29.8 | 32.0 |
R meas (%) | ||||||
Inner shell | 72.7 | 18.8 | 35.1 | 93.6 | 6.7 | 8.4 |
Outer shell | 192.6 | 93.5 | 151.2 | 158.6 | 131.3 | 145.8 |
Overall | 76.1 | 41.0 | 52.9 | 86.2 | 30.1 | 32.2 |
〈I/σ(I)〉 | ||||||
Inner shell | 11.8 | 16.3 | 11.3 | 101.1 | 121.4 | 102.9 |
Outer shell | 3.7 | 5.0 | 4.8 | 3.4 | 2.4 | 4.2 |
Overall | 7.8 | 9.9 | 7.5 | 24.9 | 23.3 | 25.8 |
SigAno | ||||||
Inner shell | — | — | — | 3.16 | 3.79 | 3.27 |
Outer shell | — | — | — | 0.73 | 0.76 | 0.73 |
Overall | — | — | — | 0.99 | 1.05 | 1.00 |
CC1/2 (%) | ||||||
Inner shell | 93.7 | 95.0 | 98.1 | 99.9 | 99.6 | 99.9 |
Outer shell | 68.1 | 59.6 | 44.9 | 80.5 | 66.6 | 92.8 |
Overall | 94.4 | 94.3 | 97.0 | 99.9 | 99.8 | 99.9 |
Average values; standard deviations are given in parentheses.
Insufficient reflections in the sub-data sets to obtain statistics.