3BHL
E.coli thymidylate synthase complexes with 5-NO2dUMP and tetrahydrofolate at 1.4 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 14-BM-D |
Synchrotron site | APS |
Beamline | 14-BM-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-08-25 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.9 |
Spacegroup name | P 63 |
Unit cell lengths | 124.870, 124.870, 66.394 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.000 - 1.400 |
R-factor | 0.17564 |
Rwork | 0.174 |
R-free | 0.20299 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2tsc |
RMSD bond length | 0.015 |
RMSD bond angle | 1.786 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Refinement software | REFMAC (5.3.0037) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 105.410 | 1.450 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.076 | 0.450 |
Number of reflections | 115632 | |
<I/σ(I)> | 18.6 | 3.2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.4 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 2.5 M ammonium sulfate, 20 mm KH2PO4, 4mm DTT, 4 mM 5-NO2dump, 4MM methylenetetrahydrofolate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |