4RBL

Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	291
Detector technology	CCD
Collection date	2013-04-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97622
Spacegroup name	P 65
Unit cell lengths	98.418, 98.418, 80.319
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.620 - 2.550
R-factor	0.19118
Rwork	0.188
R-free	0.24866
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ywv
RMSD bond length	0.015
RMSD bond angle	1.798
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.550	2.550
Rmerge	0.077	0.077
Number of reflections	13779
Redundancy	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	0.4 M potassium sodium, tartrate tetrahydrate, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K