5USV

Insulin with proline analog AzeP 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	77.979, 77.979, 77.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.835 - 1.300
R-factor	0.1436
Rwork	0.143
R-free	0.15890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t2a
RMSD bond length	0.009
RMSD bond angle	1.978
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.990	38.990	1.330
High resolution limit [Å]	1.170	6.190	1.300
Rmerge	0.155	0.039
Rmeas	0.159	0.041
Rpim	0.037	0.009	1.216
Number of reflections	26650		1288
<I/σ(I)>	13.2		1.2
Completeness [%]	99.4	99.7	100
Redundancy	18.4	19.9	17.2
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.75	293	238mM Sodium citrate, 100mM Hepes pH 7.75