Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-13 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.91956 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 21.764, 38.411, 87.743 |
| Unit cell angles | 90.00, 91.23, 90.00 |
Refinement procedure
| Resolution | 19.660 - 1.897 |
| R-factor | 0.2099 |
| Rwork | 0.207 |
| R-free | 0.24990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.661 | 5.422 | 2.000 |
| High resolution limit [Å] | 1.897 | 4.307 | 1.897 |
| Rmerge | 0.260 | 0.107 | 1.336 |
| Rmeas | 0.279 | 0.114 | 0.108 |
| Rpim | 0.101 | 0.040 | 0.566 |
| Total number of observations | 77793 | ||
| Number of reflections | 10239 | 512 | 512 |
| <I/σ(I)> | 5.55 | 12.63 | 12.54 |
| Completeness [%] | 91.2 | 100 | 30.3 |
| Completeness (spherical) [%] | 87.8 | ||
| Completeness (ellipsoidal) [%] | 91.2 | ||
| Redundancy | 7.6 | 7.84 | 7.18 |
| CC(1/2) | 0.985 | 0.993 | 0.483 |
| Anomalous completeness (spherical) | 87.4 | ||
| Anomalous completeness | 90.9 | ||
| Anomalous redundancy | 4.0 | ||
| CC(ano) | -0.220 | ||
| |DANO|/σ(DANO) | 0.7 |
| Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
| 1.800 Å | 0.981, 0.981, 0.981 |
| 1.977 Å | 0.000, 0.000, 0.000 |
| 1.937 Å | -0.192, -0.192, -0.192 |
| Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | AS, Tris-HCL, NaB |
