9Q32

RIP1 kinase domain in complex with compound 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2016-04-13
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	44.814, 139.385, 94.074
Unit cell angles	90.00, 94.72, 90.00

Refinement procedure

Resolution	34.850 - 2.490
R-factor	0.1891
Rwork	0.188
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.516
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.530
High resolution limit [Å]	2.490	6.740	2.490
Rmerge	0.146	0.057	0.670
Rmeas	0.168	0.066	0.824
Rpim	0.081	0.032	0.474
Total number of observations	162133
Number of reflections	40127	2059	1880
<I/σ(I)>	7.4
Completeness [%]	99.4	99.8	95.7
Redundancy	4	4.1	2.7
CC(1/2)	0.992	0.996	0.437

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2M Na Bromide; 0.1M Bis Tris Propane, pH 6.5; 20% PEG 3350