4LM5

Crystal structure of Pim1 in complex with 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol (resulting from displacement of SKF86002)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-10-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 65
Unit cell lengths	97.677, 97.677, 80.781
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.728 - 2.250
R-factor	0.1578
Rwork	0.156
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3umw
RMSD bond length	0.013
RMSD bond angle	1.266
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.1.2)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.590	29.728	2.370
High resolution limit [Å]	2.250	7.120	2.250
Rmerge		0.033	0.412
Rmeas		0.034	0.421
Rpim		0.007	0.090
Total number of observations		14701	66923
Number of reflections	20902
<I/σ(I)>	39.8	96.9	9.3
Completeness [%]	100.0	98.8	100
Redundancy	22.5	21.4	22.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100MM CITRATE BUFFER PH 5.5, 200MM NACL, 1M NH4HPO4. Co-crystallised in the presence of 2mM SKF86002. Then these crystals were soaked with 2mM inhibitor dissolved in DMSO., VAPOR DIFFUSION, HANGING DROP, temperature 293K