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