4XW6

X-ray structure of PKAc with ADP, free phosphate ion, CP20, magnesium ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-03-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	57.304, 79.228, 97.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.186
Rwork	0.186
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dh3
RMSD bond length	0.015
RMSD bond angle	0.032
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.042	0.389
Number of reflections	32017
<I/σ(I)>	30.15	2.5
Completeness [%]	98.6	91.9
Redundancy	3.8	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM MES pH 6.5, 5 mM DTT, 15-20% PEG 4000