6S4J

Crystal structure of zinc free A14E, B25H, B29K(N(eps)-[2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]), desB27, desB30 human insulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000
Spacegroup name	P 3 2 1
Unit cell lengths	44.986, 44.986, 45.884
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.880 - 1.500
R-factor	0.1885
Rwork	0.187
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s4i
RMSD bond length	0.012
RMSD bond angle	1.401
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.15_3448: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.884	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.056	1.635
Rmeas	0.060	1.750
Rpim	0.019	0.614
Number of reflections	8938	861
<I/σ(I)>	21.02	1.26
Completeness [%]	99.8	98.85
Redundancy	9.3	7.8
CC(1/2)	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.12M monosaccharides, 0.1M buffer system 1 pH 6.5, 20% (v/v) PEG500MME, 10% (w/v) Peg 20000 (F1 from Marpheus screen, Molecular Dimensions)