6NNR
high-resolution structure of wild-type E. coli thymidylate synthase
Replaces: 4KNZReplaces: 2G8OReplaces: 4IW5Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 173 |
| Detector technology | PIXEL |
| Collection date | 2016-07-22 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.8855 |
| Spacegroup name | P 63 |
| Unit cell lengths | 125.530, 125.530, 66.757 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 62.770 - 1.050 |
| R-factor | 0.121 |
| Rwork | 0.121 |
| R-free | 0.13200 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4KNZ |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.168 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.765 | 1.080 |
| High resolution limit [Å] | 1.050 | 1.050 |
| Rmerge | 0.065 | 2.550 |
| Number of reflections | 277308 | |
| <I/σ(I)> | 24.22 | 0.66 |
| Completeness [%] | 99.8 | 97.2 |
| Redundancy | 17.84 | 7.15 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 295 | 5.2 mg/ml protein, 17 mM KPO4, 3.3 mM dUMP, 3.3 mM CB3717, 3.3 mM DTT, against 1.44 M Na Citrate |
