5KGD

Crystal structure of PIM1 with inhibitor: 2-pyridin-3-yl-1~{H}-benzimidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	97.585, 97.585, 80.962
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.190 - 1.980
R-factor	0.163
Rwork	0.162
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dtk
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.190	2.090
High resolution limit [Å]	1.980	1.980
Rmerge	0.048	0.114
Number of reflections	30275
<I/σ(I)>	23.1	4.8
Completeness [%]	99.2	99.2
Redundancy	11.3	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	18% PEG 3350, 0.2 M Na2SO4, 6% ethylene glycol, 0.1 M Tris, pH 7.3