4GBC

Crystal structure of aspart insulin at pH 6.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-20
Detector	OXFORD TITAN CCD
Spacegroup name	H 3
Unit cell lengths	78.150, 78.150, 36.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.075 - 1.778
R-factor	0.1695
Rwork	0.167
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.611
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.075	17.778	1.880
High resolution limit [Å]	1.778	5.630	1.778
Rmerge		0.046	0.459
Total number of observations		432	995
Number of reflections	7666
<I/σ(I)>	6.8	13.6	1.9
Completeness [%]	94.8	93.2	82.4
Redundancy	1.6	1.8	1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	2 uL mother liquor (0.1 M MES monohydrate, pH 6.5, 1.6 M magnesium sulfate heptahydrate) + 2 uL protein (aspart insulin, 100 U/mL), VAPOR DIFFUSION, HANGING DROP, temperature 293K