5ENA

Xray crystal structure of isotope-labeled human 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	77.935, 77.935, 77.935
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.554 - 1.350
R-factor	0.1505
Rwork	0.149
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b2a
RMSD bond length	0.015
RMSD bond angle	1.454
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.069	0.070	0.715
Rmeas	0.071	0.073	0.734
Rpim	0.016	0.017	0.164
Total number of observations	342077
Number of reflections	17473
<I/σ(I)>	59.3		3.8
Completeness [%]	100.0	99.8	100
Redundancy	19.6	18	20
CC(1/2)		0.997	0.944

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, 11% MPD