Summary of crystallographic data
| . | ZU5-ANK . | ZU5-ANK SeMet . | HEβ1415 . | HEβ1415 SeMet1 . | HEβ1415 SeMet2 . |
|---|---|---|---|---|---|
| Data collection | |||||
| Detector type/source | MarCCD/APS | MarCCD/APS | MarCCD/APS | MarCCD/APS | MarCCD/APS |
| wavelength, Å | 0.918410 | 0.97620 | 0.97857 | 0.97869 | 0.97869 |
| Resolution* | 40.82-2.00 (2.09-2.00) | 40.72-2.05 (2.14-2.05) | 19.86-2.90 (3.03-2.90) | 29-00-2.95 (3.08-2.95) | 29.75-2.90 (3.03-2.90) |
| Measured reflections | 177711 (21052) | 166922 (20300) | 106581 (13259) | 59875 (5956) | 68824 (6083) |
| Unique reflections | 40191 (4810) | 37671 (4596) | 14779 (1748) | 13351 (1567) | 14184 (1538) |
| Completeness | 99.6 (97.9) | 99.9 (100.0) | 99.6 (100.0) | 97.6 (96.8) | 97.3 (90.7) |
| Anomalous completeness | 97.4 (96.0) | 98.1 (98.8) | 90.2 (89.4) | 93.3 (79.3) | |
| Multiplicity | 4.4 (4.4) | 4.4 (4.4) | 7.2 (7.6) | 4.5 (3.8) | 4.9 (4.0) |
| Anomalous multiplicity | 2.2 (2.2) | 2.2 (2.2) | 2.6 (2.1) | 2.7 (2.3) | |
| Rsym | 4.3 (29.9) | 4.8 (31.0) | 5.4 (28.6) | 6.0 (29.9) | 4.6 (30.4) |
| Rmeas | 5.7 (39.3) | 6.3 (40.5) | 5.8 (30.7) | 7.4 (38.0) | 5.6 (38.1) |
| Phasing† | |||||
| Resolution | 36.92-2.10 | 24.73-2.95 | Together with SeMet1 | ||
| Phasing powerisomorphous (acentric/centric) | 0.458/0.345 | 0.878/0.921 | 1.306/1.218 | ||
| Phasing Poweranomalous | 0.768 | 0.718 | 0.980 | ||
| Rcullis-isomorphous | 0.925/0.933 | 0.533/0.535 | 0.425/0.446 | ||
| Rcullis-anomalous | 0.887 | 0.887 | 0.824 | ||
| FOM (acentric/centric) | 0.294/0.177 | 0.316/0.184 | Together with SeMet1 | ||
| Refinement | |||||
| Resolution | 36.91-2.00 (2.05-2.00) | 19.84-2.90 (2.97-2.90) | |||
| No. of reflections working/test | 38127/2013 (2743/134) | 13968/740 (990/69) | |||
| Rfactor (%) | 21.8 (27.0) | 26.5 (36.0) | |||
| Rfree (%) | 26.4 (29.2) | 32.2 (37.0) | |||
| Protein atoms | 4982 | 3038 | |||
| Water molecules | 190 | 0 | |||
| Other atoms | Bromide - 18 | 0 | |||
| Bond lengths | 0.009 | 0.008 | |||
| Bond angles | 1.205 | 1.056 |
| . | ZU5-ANK . | ZU5-ANK SeMet . | HEβ1415 . | HEβ1415 SeMet1 . | HEβ1415 SeMet2 . |
|---|---|---|---|---|---|
| Data collection | |||||
| Detector type/source | MarCCD/APS | MarCCD/APS | MarCCD/APS | MarCCD/APS | MarCCD/APS |
| wavelength, Å | 0.918410 | 0.97620 | 0.97857 | 0.97869 | 0.97869 |
| Resolution* | 40.82-2.00 (2.09-2.00) | 40.72-2.05 (2.14-2.05) | 19.86-2.90 (3.03-2.90) | 29-00-2.95 (3.08-2.95) | 29.75-2.90 (3.03-2.90) |
| Measured reflections | 177711 (21052) | 166922 (20300) | 106581 (13259) | 59875 (5956) | 68824 (6083) |
| Unique reflections | 40191 (4810) | 37671 (4596) | 14779 (1748) | 13351 (1567) | 14184 (1538) |
| Completeness | 99.6 (97.9) | 99.9 (100.0) | 99.6 (100.0) | 97.6 (96.8) | 97.3 (90.7) |
| Anomalous completeness | 97.4 (96.0) | 98.1 (98.8) | 90.2 (89.4) | 93.3 (79.3) | |
| Multiplicity | 4.4 (4.4) | 4.4 (4.4) | 7.2 (7.6) | 4.5 (3.8) | 4.9 (4.0) |
| Anomalous multiplicity | 2.2 (2.2) | 2.2 (2.2) | 2.6 (2.1) | 2.7 (2.3) | |
| Rsym | 4.3 (29.9) | 4.8 (31.0) | 5.4 (28.6) | 6.0 (29.9) | 4.6 (30.4) |
| Rmeas | 5.7 (39.3) | 6.3 (40.5) | 5.8 (30.7) | 7.4 (38.0) | 5.6 (38.1) |
| Phasing† | |||||
| Resolution | 36.92-2.10 | 24.73-2.95 | Together with SeMet1 | ||
| Phasing powerisomorphous (acentric/centric) | 0.458/0.345 | 0.878/0.921 | 1.306/1.218 | ||
| Phasing Poweranomalous | 0.768 | 0.718 | 0.980 | ||
| Rcullis-isomorphous | 0.925/0.933 | 0.533/0.535 | 0.425/0.446 | ||
| Rcullis-anomalous | 0.887 | 0.887 | 0.824 | ||
| FOM (acentric/centric) | 0.294/0.177 | 0.316/0.184 | Together with SeMet1 | ||
| Refinement | |||||
| Resolution | 36.91-2.00 (2.05-2.00) | 19.84-2.90 (2.97-2.90) | |||
| No. of reflections working/test | 38127/2013 (2743/134) | 13968/740 (990/69) | |||
| Rfactor (%) | 21.8 (27.0) | 26.5 (36.0) | |||
| Rfree (%) | 26.4 (29.2) | 32.2 (37.0) | |||
| Protein atoms | 4982 | 3038 | |||
| Water molecules | 190 | 0 | |||
| Other atoms | Bromide - 18 | 0 | |||
| Bond lengths | 0.009 | 0.008 | |||
| Bond angles | 1.205 | 1.056 |
>Rsym indicates = Σ I−<I> /ΣI, where I is the observed intensity and <I> the average intensity obtained from multiple measurements; Rmeas, as described in Diederichs and Karplus48 ; Rfactor, Σ Fo − Fc /Σ Fo, where Fo is the observed structure factor amplitude and Fc the calculated structure factor amplitude; and Rfree, R-factor based on 5% of the data excluded from refinement.
Numbers in parentheses correspond to the highest-resolution shell throughout.
Extracted from autoSHARP log files.32