7AVQ

Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine inhibitor (compound 12)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	70.349, 78.009, 86.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.830 - 1.650
R-factor	0.1603
Rwork	0.159
R-free	0.17940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ouc
RMSD bond length	0.016
RMSD bond angle	1.610
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.830	54.490	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.067	0.050	0.776
Rmeas	0.074	0.055	0.862
Rpim	0.031	0.024	0.370
Number of reflections	56638	1989	8080
<I/σ(I)>	11.9	6.4	2.2
Completeness [%]	98.3	99.5	97.1
Redundancy	5.3	5	5.1
CC(1/2)	0.998		0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	63% MPD and 0.1 M SPG, pH 6.5