5BX7

PKA in complex with a benzothiophene fragment compound.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	72.653, 75.417, 80.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.710 - 1.890
R-factor	0.1777
Rwork	0.175
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vqh
RMSD bond length	0.007
RMSD bond angle	1.059
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP (11.0)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.710	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.067	0.538
Number of reflections	35516
<I/σ(I)>	13	1.8
Completeness [%]	98.5	90.1
Redundancy	3.4	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	The droplets, containing 10 mg/ml PKA. 25 mM Bis-Tris-HCl, pH 7.0, 150 mM KCl, 1.5mM octanoyl-N-methylglucamide and 0.8 mM PKI peptide, were equilibrated against 12-26 % (v/v) methanol.