3DCV

Crystal structure of human Pim1 kinase complexed with 4-(4-hydroxy-3-methyl-phenyl)-6-phenylpyrimidin-2(1H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-20
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97900
Spacegroup name	P 65
Unit cell lengths	97.590, 97.590, 81.258
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.800 - 2.700
R-factor	0.182
Rwork	0.179
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Pim1-apo (in-house structure)
RMSD bond length	0.006
RMSD bond angle	0.961
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.500	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.078	0.257
Number of reflections	23099
<I/σ(I)>	7.5	2.9
Completeness [%]	100.0	98.9
Redundancy	7.5	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	600mM (NH4)2HPO4, 250mM NaCl, 100mM Na Citrate pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K