5EN9

High resolution x-ray crystal structure of isotope-labeled ester-insulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.98
Spacegroup name	I 21 3
Unit cell lengths	77.981, 77.981, 77.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.570 - 1.500
R-factor	0.1461
Rwork	0.143
R-free	0.17660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.029
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.065	0.055	0.677
Rmeas	0.067	0.057	0.695
Rpim	0.015	0.013	0.159
Total number of observations	251212
Number of reflections	12858
<I/σ(I)>	6.8
Completeness [%]	100.0	99.7	100
Redundancy	19.5	19.8	19.1
CC(1/2)		0.998	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	0.1 M HEPES, 0.2 M sodium citrate tribasic dihydrate, 13% MPD