6S4I

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]), desB30 human insulin

Experimental procedure

Experimental method	MAD
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-12
Detector	MAR CCD 165 mm
Wavelength(s)	1.548
Spacegroup name	I 21 3
Unit cell lengths	77.482, 77.482, 77.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.630 - 1.511
R-factor	0.1818
Rwork	0.180
R-free	0.21190
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.065
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((1.15_3448: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.630	1.565
High resolution limit [Å]	1.511	1.511
Rmerge	0.058	0.510
Rmeas	0.059	0.528
Rpim	0.009	0.134
Number of reflections	12258	1201
<I/σ(I)>	54.75	4.25
Completeness [%]	99.7	97.4
Redundancy	25.2	14.9
CC(1/2)	1.000	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	310	Protein solution: 25 mg/ml insulin added 0.1% (w/v) NVoy Precipitant: 6.0 M ammonium nitrate, 0.1 M Tris pH 8.5