5HPU

Insulin with proline analog HyP 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	2015-08-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	H 3
Unit cell lengths	77.757, 77.757, 40.397
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.880 - 2.200
R-factor	0.16123
Rwork	0.158
R-free	0.21791
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ev3
RMSD bond length	0.017
RMSD bond angle	1.836
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.879	38.879	2.120
High resolution limit [Å]	2.007	6.350	2.010
Rmerge		0.035	1.347
Rmeas	0.076
Rpim	0.041
Total number of observations	17784
Number of reflections	5892
<I/σ(I)>	7.4	15.8	0.5
Completeness [%]	97.0	97.1	87.8
Redundancy	3	3.2	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	300 mM Tris, 17 mM zinc acetate, 1% phenol, 1.95 M sodium citrate