8W6E
De novo design of HBC599 binder
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-01-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.557, 91.912, 52.198 |
| Unit cell angles | 90.00, 107.79, 90.00 |
Refinement procedure
| Resolution | 29.570 - 2.100 |
| R-factor | 0.2188 |
| Rwork | 0.218 |
| R-free | 0.24410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.485 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.140 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.824 | |
| Number of reflections | 20877 | 1864 |
| <I/σ(I)> | 26 | 1.33 |
| Completeness [%] | 99.5 | 95.1 |
| Redundancy | 11.4 | 5.5 |
| CC(1/2) | 1.000 | 0.797 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 291.15 | 0.2M Lithium sulfate, 20% W/V PEG1000, 0.1M Sodium phosphate citrate PH4.2 |
