5HQI

Insulin with proline analog HzP 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	2015-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.82650
Spacegroup name	I 21 3
Unit cell lengths	78.234, 78.234, 78.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.120 - 0.970
R-factor	0.14027
Rwork	0.139
R-free	0.15774
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t2a
RMSD bond length	0.026
RMSD bond angle	1.584
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.120	39.120	0.990
High resolution limit [Å]	0.970	5.310	0.970
Rmerge	0.051	0.019	2.563
Rpim	0.026	0.010	1.732
Total number of observations	221969	1657	5506
Number of reflections	46800
<I/σ(I)>	13.2	76.5	0.4
Completeness [%]	99.4	98.4	88.2
Redundancy	4.7	5.2	2.7
CC(1/2)	0.999	0.999	0.128

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.25	295	462.5 mM sodium citrate, 100 mM HEPES