4EN4

Crystal Structure of the Ternary Human PL Kinase-Ginkgotoxin-MgATP Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Spacegroup name	I 2 2 2
Unit cell lengths	92.749, 115.221, 169.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.810 - 2.150
Rwork	0.219
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fhx
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	d*TREK (9.2SSI)
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.820	28.820	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.065	0.030	0.335
Total number of observations		23599	23304
Number of reflections	49008
<I/σ(I)>	11.9	37.7	4.1
Completeness [%]	98.6	92.3	100
Redundancy	4.33	3.4	4.65

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	ginkgotoxin, MgATP, 48-50% MPD, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K