6NO8

PIM1 in complex with Cpd9 ((R)-5-amino-N-(3-(4-aminoazepan-1-yl)-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.987
Spacegroup name	P 65
Unit cell lengths	96.452, 96.452, 80.655
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.088 - 2.377
R-factor	0.187
Rwork	0.185
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v80
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.088	37.088	2.385
High resolution limit [Å]	2.377	10.937	2.377
Rmerge	0.042	0.014	0.622
Rmeas	0.046	0.016	0.680
Rpim	0.018	0.006	0.272
Total number of observations		941	901
Number of reflections	17160	184	149
<I/σ(I)>	28.9	71.9	3.4
Completeness [%]	99.4	96.3	100
Redundancy	6.2	5.1	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	292	of 0.1 M Tris 8.5, 0.1-0.3M LiSO4, and 29-33% PEG 4000