7ZUN

Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-29
Detector	MARRESEARCH
Wavelength(s)	0.976
Spacegroup name	P 65
Unit cell lengths	95.090, 95.090, 80.181
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.655 - 2.500
Rwork	0.174
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yhs
RMSD bond length	0.006
RMSD bond angle	1.315
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.700	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.093	0.470
Number of reflections	14258	6771
<I/σ(I)>	11.4
Completeness [%]	99.3	99.6
Redundancy	4.4
CC(1/2)	0.996	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.6	293	20% PEG 3350K, 0.3 M NACL, 0.1 M TRIS-HCL PH 7.6