6QJ7
Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X1A |
Synchrotron site | NSLS |
Beamline | X1A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2007-08-23 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.359, 75.881, 79.968 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.370 - 1.690 |
R-factor | 0.179 |
Rwork | 0.178 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1atp |
RMSD bond length | 0.012 |
RMSD bond angle | 1.040 |
Data reduction software | TRUNCATE |
Data scaling software | autoPROC (1.1.7) |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.044 | 1.780 |
High resolution limit [Å] | 1.680 | 1.680 |
Rmerge | 0.200 | 0.630 |
Number of reflections | 46905 | 5872 |
<I/σ(I)> | 8.89 | 1.3 |
Completeness [%] | 96.4 | 71.4 |
Redundancy | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 5mM MES, 5mM Bis-Tris-propane, 75mM LiCl, 1mM DTT, 0.1mM EDTA, 1.4mM PKA-peptide, 1.4mM MEGA-8, 14% Et-OH as well solution |