6C4D

Structure based design of RIP1 kinase inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	85
Detector technology	PIXEL
Collection date	2016-01-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9700
Spacegroup name	P 1 21 1
Unit cell lengths	45.768, 138.133, 95.933
Unit cell angles	90.00, 96.08, 90.00

Refinement procedure

Resolution	95.390 - 2.520
R-factor	0.24554
Rwork	0.236
R-free	0.29643
RMSD bond length	0.005
RMSD bond angle	0.946
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.390	2.580
High resolution limit [Å]	2.520	2.520
Number of reflections	37759
<I/σ(I)>	12.9
Completeness [%]	99.0
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	277	0.25 M ammonium iodide, 0.03 M glycyl-glycyl-glycine and polyethylene glycol (PEG) 3350 15-25%