6E21

Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2015-09-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	59.332, 79.898, 100.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.500
Rwork	0.226
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.640	2.070
High resolution limit [Å]	2.000	2.500	2.000
Rmerge	0.069	0.181	0.542
Number of reflections	30175
<I/σ(I)>	14.3	5.2	1.9
Completeness [%]	91.7	43.6	91
Redundancy	4.2	1.9	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM MES, pH 6.5, 5 mM DTT, PEG4000
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM MES, pH 6.5, 5 mM DTT, PEG4000