3BGZ

Human Pim-1 kinase in complex with diphenyl indole inhibitor VX3

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	2006-03-14
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	98.130, 98.130, 80.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.520 - 2.400
R-factor	0.196
Rwork	0.194
R-free	0.23300
RMSD bond length	0.013
RMSD bond angle	1.500
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]	19.520	19.520	2.490
High resolution limit [Å]	2.400	5.140	2.400
Rmerge	0.081	0.046	0.410
Total number of observations		12856	12914
Number of reflections	17322
<I/σ(I)>	12.1	23.6	3.8
Completeness [%]	99.9	99.8	99.7
Redundancy	7.43	7.23	7.46

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 sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K