5USP

Insulin with proline analog Pip 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	78.047, 78.047, 78.047
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.020 - 1.174
R-factor	0.1391
Rwork	0.139
R-free	0.15260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t2a
RMSD bond length	0.008
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.020	39.020	1.190
High resolution limit [Å]	1.170	6.430	1.170
Rmerge	0.063	0.056	0.756
Rmeas	0.066	0.059	0.835
Rpim	0.020	0.019	0.342
Number of reflections	26487		1198
<I/σ(I)>	17.8		2
Completeness [%]	99.7	99.6	93.3
Redundancy	10	10.5	5.4
CC(1/2)	0.998	0.994	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	275mM Sodium Citrate, 100mM Hepes pH 8.0