6HHO

Crystal structure of RIP1 kinase in complex with GSK547

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	102.649, 130.370, 50.839
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.030 - 3.490
R-factor	0.209
Rwork	0.208
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ith
RMSD bond length	0.010
RMSD bond angle	1.190
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.12)
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.650	80.650	3.820
High resolution limit [Å]	3.490	8.550	3.490
Rmerge	0.131	0.051	0.639
Rmeas	0.145	0.057	0.709
Rpim	0.061	0.024	0.299
Total number of observations	46855
Number of reflections	8924	647	2087
<I/σ(I)>	7.7
Completeness [%]	97.7	94.4	97
Redundancy	5.3	5	5.2
CC(1/2)	0.996	0.997	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	25mM Tris HCl, 150mM NaCl, 1mM DTT, 10% glycerol, pH7.5 and 4mM GSK547