4GBN

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	2012-07-18
Detector	OXFORD TITAN CCD
Spacegroup name	H 3
Unit cell lengths	78.710, 78.710, 37.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.355 - 1.872
R-factor	0.1664
Rwork	0.164
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zeh
RMSD bond length	0.020
RMSD bond angle	2.024
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]	39.355	17.872	1.970
High resolution limit [Å]	1.872	5.920	1.872
Rmerge		0.038	0.272
Total number of observations		383	1170
Number of reflections	6889
<I/σ(I)>	7.8	11.6	2.4
Completeness [%]	97.7	88.2	91.7
Redundancy	1.7	2	1.2

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