4Q1D
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 9 {2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-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 | 2013-06-14 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 |
Unit cell lengths | 68.734, 68.734, 120.623 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.390 - 2.000 |
R-factor | 0.19437 |
Rwork | 0.191 |
R-free | 0.25365 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jln |
RMSD bond length | 0.011 |
RMSD bond angle | 1.676 |
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 | 2.120 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 37712 | |
<I/σ(I)> | 19.38 | 1.79 |
Completeness [%] | 99.5 | 98.5 |
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 |