5URT

Insulin with proline analog DhP at position B28 in the T2 state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 21 3
Unit cell lengths	77.955, 77.955, 77.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.120 - 1.180
R-factor	0.1205
Rwork	0.119
R-free	0.14190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t2a
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.120	38.980	1.190
High resolution limit [Å]	1.170	6.210	1.170
Rmerge	0.089	0.116	1.691
Rmeas	0.091	0.120	1.780
Rpim	0.021	0.028	0.536
Number of reflections	26449		1328
<I/σ(I)>	18.1		1.3
Completeness [%]	99.7	99.7	94.6
Redundancy	18.6	19.8	10.3
CC(1/2)	0.999	0.999	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.75	293	200mM Sodium Citrate, 100mM Hepes pH 7.75