8HAY
d4-bound btDPP4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-11 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 96.106, 149.411, 137.898 |
| Unit cell angles | 90.00, 103.74, 90.00 |
Refinement procedure
| Resolution | 36.940 - 2.740 |
| Rwork | 0.199 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1r9n |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.066 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.940 | 2.790 |
| High resolution limit [Å] | 2.740 | 2.740 |
| Number of reflections | 95310 | 4869 |
| <I/σ(I)> | 7.55 | |
| Completeness [%] | 96.1 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.984 | 0.615 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 0.1 M HEPES pH 8.35, 12% PEG 3,350 |
