3BGP

Human Pim-1 complexed with a benzoisoxazole inhibitor VX1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2007-01-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 65
Unit cell lengths	96.330, 96.330, 80.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	16.480 - 2.800
R-factor	0.213
Rwork	0.209
R-free	0.26100
RMSD bond length	0.003
RMSD bond angle	0.700
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]	16.480	16.480	2.900
High resolution limit [Å]	2.800	5.950	2.800
Rmerge	0.087	0.045	0.450
Total number of observations		6280	6468
Number of reflections	10479
<I/σ(I)>	12.5	23.6	3.4
Completeness [%]	99.7	98.4	100
Redundancy	6.08	5.9	5.95

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