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 |