5JFE
Flavin-dependent thymidylate synthase with H2-dUMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-12-11 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9787 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 110.322, 110.322, 120.765 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.750 - 2.030 |
| R-factor | 0.171 |
| Rwork | 0.170 |
| R-free | 0.19000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gte |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.930 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER-TNT (2.10.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.030 | 5.510 | 2.030 |
| Rmerge | 0.089 | 0.036 | 0.416 |
| Rmeas | 0.092 | 0.037 | 0.429 |
| Rpim | 0.022 | 0.009 | 0.102 |
| Total number of observations | 415659 | ||
| Number of reflections | 24294 | ||
| <I/σ(I)> | 8.2 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 17.1 | 15.6 | 17.3 |
| CC(1/2) | 1.000 | 0.978 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 293 | 1- 6% PEG 4000, 0-30 mM NaCl, 100 mM Na/K phosphate, pH 6.6 |
