6TC2

Monoclinic human insulin in complex with p-coumaric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.000, 67.650, 47.590
Unit cell angles	90.00, 94.80, 90.00

Refinement procedure

Resolution	47.423 - 1.360
Rwork	0.160
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ev6
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7-3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.423	47.423	1.420
High resolution limit [Å]	1.360	4.240	1.360
Rmerge		0.032	1.889
Rmeas	0.063	0.033	2.012
Number of reflections	54569	1885	5908
<I/σ(I)>	18.08	66.06	0.95
Completeness [%]	98.2	99.4	87.7
Redundancy	12.727	13.368	8.309
CC(1/2)	1.000	1.000	0.367

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5.82	298	12.78 mg/mL insulin, 0.77 mM zinc acetate, 40 mM p-coumaric acid, 3.2%(w/v) PEG-1000, 10 mM sodium thiocyanate, 0.4 M phosphate mixture (Na2HPO4, KH2PO4), pH = 5.82