1Q24

PKA double mutant model of PKB in complex with MgATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	280
Detector technology	AREA DETECTOR
Collection date	2002-02-04
Detector	BRUKER
Spacegroup name	P 21 21 21
Unit cell lengths	73.286, 75.387, 80.377
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.050 - 2.600
R-factor	0.202
Rwork	0.196
R-free	0.24100 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010 *
RMSD bond angle	1.300 *
Data reduction software	SAINT
Data scaling software	SAINT
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.050
High resolution limit [Å]	2.600
Rmerge	0.100 *	0.390 *
Number of reflections	11741
Completeness [%]	86.0 *	72 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.4	5 *	Mes-Bistris, LiCl, DTT, Mega8, PKI, ATP, MgCl, , pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277.16K, pH 6.40

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	18 (mg/ml)
10	1	reservoir	methanol	12-18 (%(v/v))
2	1	drop	MES-Bis Tris	25 (mM)
3	1	drop		75 (mM)
4	1	drop		0.1 (mM)
5	1	drop	dithiothreitol	1 (mM)
6	1	drop	octanoyl-N-methylglucamide	1.5 (mM)
7	1	drop	PKI-(5-24)	1 (mM)	pH6.3-6.6
8	1	drop	ATP	1.5 (mM)
9	1	drop		3 (mM)