4Q1E
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10 {2-{[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol 4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine}
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 93 |
Detector technology | IMAGE PLATE |
Collection date | 2013-05-28 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 |
Unit cell lengths | 68.736, 68.736, 122.206 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.920 - 1.850 |
R-factor | 0.17609 |
Rwork | 0.174 |
R-free | 0.21765 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jln |
RMSD bond length | 0.013 |
RMSD bond angle | 1.673 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.960 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 46762 | |
<I/σ(I)> | 21.62 | 1.99 |
Completeness [%] | 96.9 | 82.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 285 | 1.5 M trisodium citrate dehydrate and 25 mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K |