7PUE
Human serum and glucocorticoid-regulated kinase 1 in complex with pyrazolopyridine inhibitor 3a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-10-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.98 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 92.445, 92.445, 172.033 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.730 - 2.506 |
R-factor | 0.2161 |
Rwork | 0.213 |
R-free | 0.24860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | earlier in-house structure |
RMSD bond length | 0.009 |
RMSD bond angle | 1.150 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.730 | 2.770 |
High resolution limit [Å] | 2.510 | 2.510 |
Rmerge | 0.074 | 1.388 |
Rmeas | 0.079 | |
Rpim | 0.038 | 0.541 |
Number of reflections | 10904 | 546 |
<I/σ(I)> | 19.3 | 1.5 |
Completeness [%] | 92.9 | 69.3 |
Redundancy | 8.5 | 6.8 |
CC(1/2) | 1.000 | 0.713 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | protein solution: 25 mM Hepes, 100 mM NaCl,1 mM DTT, 5 mM MgCl2 pH 7.8; 3 mM Amppnp; reservoir solution: 12% PEG3350, 200 mM NaF; soaking in res.sol.+ 10 mM Cpd3a, 10% DMSO |