31RU

Crystal structure of PIM1 kinase in complex with compound 20

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99998
Spacegroup name	P 65
Unit cell lengths	96.624, 96.624, 80.199
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.310 - 2.300
R-factor	0.197
Rwork	0.195
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.310	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.118	1.328
Rmeas	0.125	1.406
Rpim	0.041	0.459
Number of reflections	19015	1843
<I/σ(I)>	11.7	1.7
Completeness [%]	100.0
Redundancy	9.3
CC(1/2)	0.998	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1M AmmSO4, 0,2M NaCl, 0.1M bis-tris 5.5