Table 2. Merging and refinement statistics from OmpK36 and Cld.
Columns represent the four absorption correction methods: spherical harmonics correction (SH), analytical absorption correction (AC), analytical absorption correction combined with spherical harmonics correction (ACSH), no absorption correction (NO). Values in parentheses are for the outer resolution shell. Further refinement statistics can be found in the supporting information (Tables S1 and S2). For the calculation of the anomalous slope, the resolution range is restricted to resolutions below which the anomalous signal is significant in the ACSH processed data, which is 3.9 Å for OmpK36 and the full resolution range for Cld.
| NO | SH | AC | ACSH | |
|---|---|---|---|---|
| OmpK36 (λ = 3.54 Å) | ||||
| Merging statistics | ||||
| Resolution range (Å) | 107.4–2.34 (2.424–2.34) | 107.4–2.34 (2.424–2.34) | 107.4–2.34 (2.424–2.34) | 107.4–2.34 (2.424–2.34) |
| Multiplicity | 10.8 (5.5) | 11.0 (5.5) | 11.0 (5.5) | 11.1 (5.5) |
| Completeness (%) | 98.77 (91.67) | 98.85 (92.15) | 98.85 (92.12) | 98.86 (92.15) |
| Mean I/σ(I) | 11.99 (1.03) | 16.42 (1.58) | 21.37 (2.00) | 24.92 (2.66) |
| R merge | 0.139 (0.473) | 0.119 (0.419) | 0.119 (0.458) | 0.105 (0.427) |
| R meas | 0.146 (0.525) | 0.125 (0.462) | 0.125 (0.506) | 0.110 (0.472) |
| R pim | 0.043 (0.214) | 0.035 (0.185) | 0.035 (0.204) | 0.031 (0.191) |
| CC1/2 | 0.996 (0.814) | 0.997 (0.896) | 0.997 (0.874) | 0.998 (0.878) |
| CC* | 0.999 (0.947) | 0.999 (0.972) | 0.999 (0.966) | 0.999 (0.967) |
| Anomalous slope (d ≤3.9 Å) | 1.13 | 1.31 | 1.69 | 1.91 |
| Total reflections | 654312 (31265) | 668732 (31264) | 668892 (31264) | 672491 (31264) |
| Unique reflections | 60652 (5606) | 60652 (5634) | 60652 (5633) | 60652 (5634) |
| Refinement statistics | ||||
| Work set reflections | 60585 (5605) | 60631 (5634) | 60630 (5632) | 60639 (5634) |
| Free set reflections | 3258 (328) | 3260 (328) | 3260 (328) | 3260 (328) |
| R work | 0.219 (0.390) | 0.207 (0.338) | 0.203 (0.332) | 0.199 (0.294) |
| R free | 0.255 (0.386) | 0.244 (0.335) | 0.240 (0.335) | 0.235 (0.303) |
| PDB code | 8qur | 8quq | 8qvv | 8qvs |
| Cld (λ = 4.13 Å) | ||||
| Merging statistics | ||||
| Resolution range (Å) | 46.67–2.7 (2.797–2.7) | 46.67–2.7 (2.797–2.7) | 46.67–2.7 (2.797–2.7) | 46.67–2.7 (2.797–2.7) |
| Multiplicity | 38.8 (23.5) | 40.3 (23.5) | 41.1 (23.5) | 41.1 (23.5) |
| Completeness (%) | 99.43 (97.97) | 99.43 (97.97) | 99.43 (97.97) | 99.43 (97.97) |
| Mean I/σ(I) | 16.51 (4.83) | 20.22 (6.61) | 37.43 (13.47) | 44.73 (15.68) |
| R merge | 0.205 (0.281) | 0.163 (0.240) | 0.112 (0.197) | 0.095 (0.183) |
| R meas | 0.208 (0.287) | 0.165 (0.245) | 0.113 (0.201) | 0.096 (0.187) |
| R pim | 0.033 (0.056) | 0.025 (0.048) | 0.017 (0.039) | 0.014 (0.037) |
| CC1/2 | 0.997 (0.986) | 0.997 (0.99) | 0.999 (0.992) | 0.999 (0.993) |
| CC* | 0.999 (0.996) | 0.999 (0.998) | 1 (0.998) | 1 (0.998) |
| Anomalous slope | 1.28 | 1.36 | 2.48 | 2.50 |
| Total reflections | 531035 (31693) | 551553 (31730) | 562964 (31747) | 563200 (31739) |
| Unique reflections | 13696 (1351) | 13696 (1351) | 13696 (1351) | 13696 (1351) |
| Refinement statistics | ||||
| Work set reflections | 13696 (1351) | 13696 (1351) | 13696 (1351) | 13696 (1351) |
| Free set reflections | 686 (76) | 686 (76) | 686 (76) | 686 (76) |
| R work | 0.191 (0.240) | 0.176 (0.223) | 0.172 (0.210) | 0.172 (0.209) |
| R free | 0.234 (0.297) | 0.223 (0.285) | 0.218 (0.271) | 0.218 (0.273) |
| PDB code | 8quv | 8quu | 8quz | 8qvb |