4APP

Crystal Structure of the Human p21-Activated Kinase 4 in Complex with (S)-N-(5-(3-benzyl-1-methylpiperazine-4-carbonyl)-6,6-dimethyl-1,4,5, 6-tetrahydropyrrolo(3,4-c)pyrazol-3-yl)-3-phenoxybenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	92
Detector technology	IMAGE PLATE
Collection date	2003-10-01
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	51.424, 64.995, 85.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.700 - 2.200
Rwork	0.188
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.100	0.300
Number of reflections	15002
<I/σ(I)>	13	2.8
Completeness [%]	99.0	91.7
Redundancy	3.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	294	CRYSTALS WERE GROWN FROM THE HANGING DROP VAPOR DIFFUSION METHOD AT 21 DEGREES CELCIUS BY MIXING 3.6 MICROLITERS OF A 10 MG/ML PROTEIN SOLUTION WITH A RESERVIOR SOLUTION CONTAINING: 5% (W/V) MEPEG 5K, 0.1 M IMIDAZOLE AT PH 6.2, 0.1 M (NH4)2HPO4 AND 5MM DTT