7RGJ
DfrA1 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-06-19 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 72.279, 72.279, 120.148 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.290 - 1.440 |
| R-factor | 0.1997 |
| Rwork | 0.198 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ecx |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.098 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.670 | 1.493 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Number of reflections | 65686 | 6480 |
| <I/σ(I)> | 20.35 | |
| Completeness [%] | 99.3 | 99.4 |
| Redundancy | 1.1 | |
| CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | Imidazole, calcium chloride, PEG 6,000 |
