3QF9

Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-03-22
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5
Spacegroup name	P 65
Unit cell lengths	97.843, 97.843, 80.428
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.480 - 2.200
R-factor	0.1878
Rwork	0.186
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c3i
RMSD bond length	0.016
RMSD bond angle	1.569
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.484	37.484	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.101	0.025	0.851
Total number of observations		3968	17791
Number of reflections	22340
<I/σ(I)>	13.3	24.7	0.9
Completeness [%]	100.0	99.4	100
Redundancy	5.6	5.4	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1 M BTP, 20 % PEG 3350 10 % ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 6.5