4LL5

Crystal Structure of Pim-1 in complex with the fluorescent compound SKF86002

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95
Spacegroup name	P 65
Unit cell lengths	98.650, 98.650, 80.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.717 - 2.000
R-factor	0.1693
Rwork	0.168
R-free	0.18940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uix
RMSD bond length	0.003
RMSD bond angle	0.702
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.433	42.717	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.096	0.400
Rmeas		0.101	0.419
Rpim		0.030	0.124
Total number of observations		11002	49094
Number of reflections	29928
<I/σ(I)>	15.6	25.9	6.4
Completeness [%]	99.4	99.7	98.9
Redundancy	11.2	11.1	11.3

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