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