4XW5

X-ray structure of PKAc with ATP, CP20, calcium 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	2013-03-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	57.755, 79.331, 98.176
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.1852
Rwork	0.185
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dh3
RMSD bond length	0.005
RMSD bond angle	0.020
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	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.047	0.349
Number of reflections	30637
<I/σ(I)>	27.25	2.4
Completeness [%]	98.0	91.8
Redundancy	3.9	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