2GU8

Discovery of 2-Pyrimidyl-5-Amidothiophenes as Novel and Potent Inhibitors for AKT: Synthesis and SAR Studies

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Detector technology	CCD
Collection date	2004-10-21
Detector	ADSC QUANTUM 210
Wavelength(s)	1.11587
Spacegroup name	P 21 21 21
Unit cell lengths	72.720, 75.165, 79.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.370 - 2.200
R-factor	0.20591
Rwork	0.203
R-free	0.26118
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.748
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.810	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.053	0.358
Number of reflections	22827
<I/σ(I)>		3.1
Completeness [%]	98.7	93.1
Redundancy	3.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1