7CJK
Complex structure of AtHPPD with inhibitor Y18093
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-04-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 77.242, 84.046, 62.685 |
| Unit cell angles | 90.00, 100.33, 90.00 |
Refinement procedure
| Resolution | 24.860 - 1.698 |
| R-factor | 0.1882 |
| Rwork | 0.187 |
| R-free | 0.21520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ywg |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.835 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.730 |
| High resolution limit [Å] | 1.698 | 1.700 |
| Rmerge | 0.049 | 0.237 |
| Number of reflections | 43028 | 2088 |
| <I/σ(I)> | 31.45 | |
| Completeness [%] | 99.1 | |
| Redundancy | 6.7 | |
| CC(1/2) | 0.998 | 0.974 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M NaAc pH 4.5, 0.1M NaCl, 33% PEG 400 |
