7REB
E. coli dihydrofolate reductase complexed with 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 | 2017-06-15 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 66.487, 66.487, 213.194 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.270 - 1.910 |
| R-factor | 0.227 |
| Rwork | 0.226 |
| R-free | 0.24770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rx2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.149 |
| 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] | 57.650 | 1.978 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Number of reflections | 22557 | 2128 |
| <I/σ(I)> | 19.6 | 2.26 |
| Completeness [%] | 98.0 | 96.27 |
| Redundancy | 1.2 | 1.1 |
| CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.3-0.35 M lithium sulfate, 15-19% PEG 6,000 |
