4BS3

Bovin insulin structure determined by in situ crystal analysis and sulfur-SAD phasing at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	298
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Spacegroup name	I 21 3
Unit cell lengths	78.980, 78.980, 78.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.243 - 2.301
R-factor	0.1568
Rwork	0.156
R-free	0.16910
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.003
RMSD bond angle	0.589
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.070	0.130
Number of reflections	3780
<I/σ(I)>	33.1	14.9
Completeness [%]	97.4	81.3
Redundancy	15	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.2	293	INSULIN (30 MG/ML) WAS CRYSTALLIZED AT 293K BY VAPOR DIFFUSION (SITTING DROP) IN CRYSTALQUICK X MICROPLATE USING A RESERVOIR SOLUTION CONTAINING 0.275 M NAHPO4 / NA3PO4 PH 10.2, 0.01 M NA3EDTA.