4Q1B
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 7 {N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide}
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-31 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9785 |
Spacegroup name | P 41 |
Unit cell lengths | 68.968, 68.968, 121.944 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.520 - 2.150 |
R-factor | 0.17705 |
Rwork | 0.173 |
R-free | 0.25269 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jln |
RMSD bond length | 0.012 |
RMSD bond angle | 1.696 |
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 | 2.280 |
High resolution limit [Å] | 2.150 | 2.150 |
Number of reflections | 30472 | |
<I/σ(I)> | 17.42 | 2.87 |
Completeness [%] | 98.3 | 97.4 |
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 |