4ITI

Crystal structure of RIP1 kinase in complex with necrostatin-3 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	2012-03-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	82.630, 91.407, 103.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.266 - 2.860
R-factor	0.2291
Rwork	0.227
R-free	0.26650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ith
RMSD bond length	0.009
RMSD bond angle	1.324
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	3.000
High resolution limit [Å]	2.860	2.860
Number of reflections	18400
Completeness [%]	99.7	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1 M HEPES, 15% PEG 20,000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K