4XW4

X-ray structure of PKAc with AMPPNP, SP20, 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	2013-11-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	56.364, 78.816, 97.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.820
R-factor	0.1835
Rwork	0.184
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.027
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	1.890
High resolution limit [Å]	1.820	1.820
Rmerge	0.036	0.467
Number of reflections	36595
<I/σ(I)>	33.08	2.2
Completeness [%]	97.8	94.4
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