4EX1

Human Insulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Detector technology	CCD
Detector	MAR CCD 165 mm
Spacegroup name	H 3
Unit cell lengths	80.670, 80.670, 33.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.330 - 1.657
R-factor	0.1676
Rwork	0.164
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.905
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.335	16.736	1.750
High resolution limit [Å]	1.657	5.240	1.657
Rmerge		0.042	0.180
Total number of observations		1604	7340
Number of reflections	9570
<I/σ(I)>	17.3	14.2	3.8
Completeness [%]	99.9	96	100
Redundancy	5.4	5.5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	2 uL 0.1 M sodium phosphate, pH 5.5, 10% w/v PEG6000 + 2 uL 100 U/mL human insulin (Betalin H, lot # 310996-1), cryoprotectant: mother liquor + 10% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K