9YKI

Crystal structure of human PIM1 kinase bound with CSH-4044 inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9999
Spacegroup name	P 65
Unit cell lengths	97.930, 97.930, 80.404
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.820 - 1.950
R-factor	0.1626
Rwork	0.161
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.553
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.820	2.040
High resolution limit [Å]	1.940	1.940
Rmerge	0.047
Number of reflections	32068	6173
<I/σ(I)>	20.6
Completeness [%]	99.8	99.94
Redundancy	5.3
CC(1/2)	0.990	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M NaCl, 0.2 M CaCl2, 0.1 M tri-Sodium-citrate pH=5.5, 1 M di-ammonium hydrogen phosphate