Summary of crystallographic data
| . | HEβ1315 + ZU5-ANK . | HEβ1315 C1892S, E1680C + ZU5-ANK EMTS derivative . | SeMet HEβ1315 + SeMet ZU5-ANK EMTS derivative . |
|---|---|---|---|
| Data collection | |||
| Detector type/source | MarCCD/APS | MarCCD/APS | MarCCD/APS |
| Wavelength, Å | 0.97872 | 0.97872 | 0.97812 |
| Resolution* | 39.31-2.75 (2.87-2.75) | 39.28-2.75 (2.87-2.75) | 39.28-3.0 (3.19-3.05) |
| Measured reflections | 119329 (14675) | 158281 (19519) | 80127 (9911) |
| Unique reflections | 30405 (3714) | 32570 (3915) | 23767 (2871) |
| Completeness | 96.5 (98.0) | 99.8 (100.0) | 99.2 (99.4) |
| Anomalous completeness | 98.9 (99.8) | 96.5 (97.9) | |
| Multiplicity | 3.9 (4.0) | 4.9 (5.0) | 3.4 (3.5) |
| Anomalous multiplicity | 2.6 (2.6) | 1.8 (1.8) | |
| Mean (I/σI) | 20.2 (4.6) | 16.0 (4.4) | 14.5 (4.1) |
| Rsym† | 4.7 (30.8) | 5.8 (28.8) | 5.6 (28.4) |
| Rmeas‡ | 5.4 (35.5) | 7.1 (35.6) | 7.9 (39.9) |
| Phasing§ | |||
| Resolution | 37.63-3.40 | 37.81-3.04 | |
| Phasing poweranomalous | 1.120 | 1.036 | |
| Rcullis-anomalous | 0.785 | 0.815 | |
| FOM (acentric/centric) | 0.340/0.109 | 0.343/0.161 | |
| Refinement | |||
| Resolution | 25.00-2.75 (2.82-2.75) | 25.00-2.75 (2.82-2.75) | |
| Number of reflections working/test | 28791/1572 (2089/126) | 30815/1676 (2207/140) | |
| R-factor (%)∥ | 24.5 (35.4) | 22.5 (30.7) | |
| R-free (%)¶ | 29.2 (44.5) | 27.7 (39.0) | |
| Protein atoms | 7076 | 7118 | |
| Other atoms | Mercury - 8 | ||
| Bond lengths | 0.014 | 0.016 | |
| Bond angles | 1.475 | 1.644 |
| . | HEβ1315 + ZU5-ANK . | HEβ1315 C1892S, E1680C + ZU5-ANK EMTS derivative . | SeMet HEβ1315 + SeMet ZU5-ANK EMTS derivative . |
|---|---|---|---|
| Data collection | |||
| Detector type/source | MarCCD/APS | MarCCD/APS | MarCCD/APS |
| Wavelength, Å | 0.97872 | 0.97872 | 0.97812 |
| Resolution* | 39.31-2.75 (2.87-2.75) | 39.28-2.75 (2.87-2.75) | 39.28-3.0 (3.19-3.05) |
| Measured reflections | 119329 (14675) | 158281 (19519) | 80127 (9911) |
| Unique reflections | 30405 (3714) | 32570 (3915) | 23767 (2871) |
| Completeness | 96.5 (98.0) | 99.8 (100.0) | 99.2 (99.4) |
| Anomalous completeness | 98.9 (99.8) | 96.5 (97.9) | |
| Multiplicity | 3.9 (4.0) | 4.9 (5.0) | 3.4 (3.5) |
| Anomalous multiplicity | 2.6 (2.6) | 1.8 (1.8) | |
| Mean (I/σI) | 20.2 (4.6) | 16.0 (4.4) | 14.5 (4.1) |
| Rsym† | 4.7 (30.8) | 5.8 (28.8) | 5.6 (28.4) |
| Rmeas‡ | 5.4 (35.5) | 7.1 (35.6) | 7.9 (39.9) |
| Phasing§ | |||
| Resolution | 37.63-3.40 | 37.81-3.04 | |
| Phasing poweranomalous | 1.120 | 1.036 | |
| Rcullis-anomalous | 0.785 | 0.815 | |
| FOM (acentric/centric) | 0.340/0.109 | 0.343/0.161 | |
| Refinement | |||
| Resolution | 25.00-2.75 (2.82-2.75) | 25.00-2.75 (2.82-2.75) | |
| Number of reflections working/test | 28791/1572 (2089/126) | 30815/1676 (2207/140) | |
| R-factor (%)∥ | 24.5 (35.4) | 22.5 (30.7) | |
| R-free (%)¶ | 29.2 (44.5) | 27.7 (39.0) | |
| Protein atoms | 7076 | 7118 | |
| Other atoms | Mercury - 8 | ||
| Bond lengths | 0.014 | 0.016 | |
| Bond angles | 1.475 | 1.644 |
APS indicates Advanced Photon Source; and EMTS, ethylmercury thiosalicylate.
Unless otherwise noted, numbers in parenthesis correspond to the highest resolution shell throughout.
Rsym = 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 Karplus.34
Extracted from autoSHARP log files.30
R-factor = Σ Fo − Fc /Σ Fo, where Fo is the observed structure factor amplitude and Fc the calculated structure factor amplitude.
Rfree: R-factor based on 5% of the data excluded from refinement.