6QXH
Crystal structure of His-tag human thymidylate synthase (HT-hTS) in complex with dUMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-11-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 182.110, 61.590, 101.100 |
Unit cell angles | 90.00, 115.38, 90.00 |
Refinement procedure
Resolution | 34.190 - 2.040 |
R-factor | 0.19031 |
Rwork | 0.187 |
R-free | 0.23676 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hwy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.940 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.190 | 2.150 |
High resolution limit [Å] | 2.040 | 2.040 |
Rmerge | 0.066 | 0.484 |
Rmeas | 0.072 | 0.528 |
Rpim | 0.028 | 0.206 |
Number of reflections | 62630 | 9114 |
<I/σ(I)> | 12.8 | 3.3 |
Completeness [%] | 97.0 | 97.2 |
Redundancy | 6.3 | 6.4 |
CC(1/2) | 0.998 | 0.937 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | 27-30 % wt/vol PEG4000, 30 mM ammonium sulfate and 0.1 M TRIS, pH 9 |