4XX9

Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RF4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1159
Spacegroup name	C 1 2 1
Unit cell lengths	148.626, 44.429, 47.639
Unit cell angles	90.00, 101.11, 90.00

Refinement procedure

Resolution	46.746 - 1.400
R-factor	0.1304
Rwork	0.129
R-free	0.16510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aw1
RMSD bond length	0.012
RMSD bond angle	1.468
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.400	3.020	1.400
Rmerge	0.065	0.029	0.828
Total number of observations	225159
Number of reflections	59563
<I/σ(I)>	13.6
Completeness [%]	99.7	99.3	99.6
Redundancy	3.8	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	Precipitant: 0.1M HEPES, pH 7.5, 1.2M Na Citrate. Protein (21 mg/mL): 25mM Tris, pH 7.5, 0.5M NaCl, 1mM DTT, 15mM EDTA, 15mM ATP