5UU4

Insulin with proline analog ThioP at position B28 in the R6 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	2016-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	H 3
Unit cell lengths	78.093, 78.093, 39.933
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.386 - 1.973
R-factor	0.2339
Rwork	0.232
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ev6
RMSD bond length	0.018
RMSD bond angle	1.800
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.050	39.050	2.010
High resolution limit [Å]	1.960	8.980	1.960
Rmerge	0.038	0.026	2.215
Rmeas	0.042	0.029	2.592
Rpim	0.018	0.013	1.299
Number of reflections	6396
<I/σ(I)>	19.4
Completeness [%]	98.1	99.5	76.3
Redundancy	5.5	5.3	3.6
CC(1/2)	0.999	0.999	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	300mM Tris pH 8, 17mM Zinc Acetate, 1% Phenol, 275mM Sodium Citrate, 9.38% Acetone