5CO6

Crystal structure of human zinc 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	2012-09-20
Detector	OXFORD TITAN CCD
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	81.691, 81.691, 33.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.620 - 1.800
R-factor	0.1865
Rwork	0.184
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.110
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.1.26)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	13.620	13.620	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.103	0.033	0.381
Rpim	0.057	0.024	0.321
Total number of observations	31612	137	961
Number of reflections	7764
<I/σ(I)>	8.5	29.6	2
Completeness [%]	99.8	71.2	99.8
Redundancy	4.1	3	2.2
CC(1/2)	0.989	0.996	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	2 mcL protein (6 mg/mL) + 2 mcL well 0.1 M MES buffer pH 6.5, 1.6 M MgSO4 (directly from the commercially available kit Hampton Crystal Screen II, formulation 20)