4ITH

Crystal structure of RIP1 kinase in complex with necrostatin-1 analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	47.128, 93.605, 129.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.888 - 2.250
R-factor	0.2222
Rwork	0.221
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c4c
RMSD bond length	0.011
RMSD bond angle	1.337
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.330
High resolution limit [Å]	2.250	2.250
Number of reflections	27706
Completeness [%]	99.3	98.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	0.25 M NH4I, 20% polyethylene glycol (PEG) 3350, 0.03 M glycyl-glycyl-glycine, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K