6NO9

PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 18-ID
Synchrotron site	APS
Beamline	18-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-25
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 65
Unit cell lengths	96.632, 96.632, 80.703
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.843 - 1.712
R-factor	0.1696
Rwork	0.168
R-free	0.20470
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]	58.097	58.097	1.809
High resolution limit [Å]	1.710	8.362	1.803
Rmerge	0.032	0.012	4.198
Rmeas	0.033	0.013	4.458
Rpim	0.010	0.004	1.486
Number of reflections	39434	417	382
<I/σ(I)>	33.4
Completeness [%]	99.8	99.8	100
Redundancy	10.2	9.5	8.8
CC(1/2)	1.000	1.000	0.359

Crystallization Conditions

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