3UIX

Crystal structure of Pim1 kinase in complex with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32B2
Synchrotron site	SPring-8
Beamline	BL32B2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-20
Detector	RAYONIX MX-225
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	97.006, 97.006, 80.898
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.140 - 2.200
R-factor	0.1682
Rwork	0.166
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a99
RMSD bond length	0.014
RMSD bond angle	1.294
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER (2.1.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.140	29.557	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.083	0.036	0.427
Rmeas		0.037	0.437
Rpim		0.008	0.091
Total number of observations		15595	72397
Number of reflections	22062
<I/σ(I)>	33.8	82.1	9
Completeness [%]	100.0	98.7	100
Redundancy	22.8	21.7	22.7

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, VAPOR DIFFUSION, HANGING DROP, temperature 293K