5UU2

Insulin with proline analog ThioP 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	2016-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 21 3
Unit cell lengths	78.067, 78.067, 78.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.871 - 1.223
R-factor	0.1387
Rwork	0.138
R-free	0.15580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t2a
RMSD bond length	0.017
RMSD bond angle	1.530
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.871	31.870	1.250
High resolution limit [Å]	1.220	6.700	1.220
Rmerge	0.044	0.058	0.510
Rmeas	0.046	0.063	0.572
Rpim	0.016	0.023	0.251
Number of reflections	23424		1064
<I/σ(I)>	23.5		3.4
Completeness [%]	99.6	99.4	91.5
Redundancy	8.1	8.4	4.5
CC(1/2)	0.999	0.996	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	238mM Sodium Citrate, 100mM Hepes pH 8.5