5HPR

Insulin with proline analog HyP 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	2015-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 21 3
Unit cell lengths	78.245, 78.245, 78.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.330 - 1.330
R-factor	0.12651
Rwork	0.125
R-free	0.16383
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t2a
RMSD bond length	0.034
RMSD bond angle	1.386
Data reduction software	XDS
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]	55.330	39.120	1.360
High resolution limit [Å]	1.330	7.180	1.330
Rmerge	0.054	0.040	0.276
Number of reflections	18244
<I/σ(I)>	17.4	31.2	4
Completeness [%]	99.4	99	88.8
Redundancy	5.9	5.9	3.3
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	300 mM Tris, 0.5 mM zinc acetate, 8.5% acetone, 0.5 M sodium citrate