3BFI
E. Coli Thymidylate Synthase Y209M mutant complexed with 5-nitro-dUMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR571 |
| Temperature [K] | 293 |
| Detector technology | DIFFRACTOMETER |
| Collection date | 1997-11-13 |
| Detector | ENRAF-NONIUS FAST |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 21 3 |
| Unit cell lengths | 133.020, 133.020, 133.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.090 - 2.200 |
| R-factor | 0.16758 |
| Rwork | 0.165 |
| R-free | 0.21799 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3tms |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.657 |
| Data reduction software | PROCOR |
| Data scaling software | PROCOR |
| Refinement software | REFMAC (5.3.0037) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 2.460 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.081 | |
| Number of reflections | 18431 | |
| <I/σ(I)> | 7.5 | |
| Completeness [%] | 93.0 | 99 |
| Redundancy | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 2.5 M AMMONIUM SULFATE, 20 MM REMARK 280 KH2PO4, 4 MM DTT, 4 MM 5-NO2-dUMP, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
