5WRN
Human thymidylate synthase complexed with dCMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-03-22 |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 1.000001 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 110.096, 110.096, 317.268 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.390 |
| R-factor | 0.1906 |
| Rwork | 0.188 |
| R-free | 0.24730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hvy |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.766 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.430 |
| High resolution limit [Å] | 2.390 | 6.470 | 2.390 |
| Rmerge | 0.067 | 0.031 | 0.315 |
| Rmeas | 0.071 | 0.033 | 0.332 |
| Rpim | 0.022 | 0.010 | 0.102 |
| Total number of observations | 711815 | ||
| Number of reflections | 76815 | ||
| <I/σ(I)> | 13.3 | ||
| Completeness [%] | 98.4 | 99.2 | 94.2 |
| Redundancy | 9.3 | 10 | 8.5 |
| CC(1/2) | 0.999 | 0.978 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 100 mM Sodium cacodylate 15% PEG 4000 |
