3BGQ

Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	110
Detector technology	CCD
Collection date	2005-05-31
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	98.340, 98.340, 81.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.780 - 2.000
R-factor	0.213
Rwork	0.212
R-free	0.23000
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	d*TREK
Data scaling software	d*TREK (9.4SSI)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.780	19.780	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.062	0.031	0.360
Total number of observations		11379	8481
Number of reflections	30223
<I/σ(I)>	10.1	25.3	2.3
Completeness [%]	99.9	99.9	99.7
Redundancy	3.58	3.68	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	1 M ammonium phosphate dibasic, 100 mM citrate, 200 mM NaCl, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K