6PF3
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-12 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97915 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 89.144, 89.322, 163.480 |
Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
Resolution | 44.661 - 2.391 |
R-factor | 0.2583 |
Rwork | 0.257 |
R-free | 0.28880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hzw |
RMSD bond length | 0.002 |
RMSD bond angle | 0.487 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.540 |
High resolution limit [Å] | 2.390 | 2.390 |
Number of reflections | 50336 | 7813 |
<I/σ(I)> | 12.95 | 1.46 |
Completeness [%] | 98.9 | 95.5 |
Redundancy | 3.7 | 3.6 |
CC(1/2) | 0.998 | 0.828 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295.15 | Well solution 18 % PEG monomethyl ether 5000, 0.1 M Bis-Tris Drop ratio 1:1 enzyme mix/well solution |