9FUG
Crystal structure of SNAr1.3 (K39A) in complex with 2,4-dinitroiodobenzene
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-27 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 70.364, 70.364, 119.519 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.670 - 1.710 |
| R-factor | 0.2058 |
| Rwork | 0.204 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.622 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.290 | 1.750 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Number of reflections | 37752 | 1857 |
| <I/σ(I)> | 13.8 | |
| Completeness [%] | 100.0 | |
| Redundancy | 20.1 | |
| CC(1/2) | 1.000 | 0.300 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M sodium citrate tribasic dihydrate, 20% PEG 3350 |
