4RQK

Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS1

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	148.440, 44.239, 47.496
Unit cell angles	90.00, 100.58, 90.00

Refinement procedure

Resolution	46.688 - 1.550
R-factor	0.1329
Rwork	0.131
R-free	0.16730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aw1
RMSD bond length	0.008
RMSD bond angle	1.234
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.087	0.030	0.918
Number of reflections	43975
<I/σ(I)>	11.3
Completeness [%]	99.6	99.8	97.1
Redundancy	3.4	3.4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	21 mg/mL protein in 25 mM Tris, pH 7.5, 0.5 M sodium chloride, 1 mM DTT, 15 mM EDTA, 15mM ATP, precipitant: 0.1 M HEPES, pH 7.5, 1.2 M sodium citrate , VAPOR DIFFUSION, HANGING DROP, temperature 291.0K