6PHK

Crystal structure of glucagon analog with mono-stereoinversion at position 21 (D-Asp21) in space group I41 at 1.18 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2017-09-20
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	I 41
Unit cell lengths	42.328, 42.328, 27.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.930 - 1.180
R-factor	0.1434
Rwork	0.141
R-free	0.16230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pho
RMSD bond length	0.009
RMSD bond angle	0.803
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.930	1.230
High resolution limit [Å]	1.180	1.180
Rmeas	0.074	0.181
Rpim	0.022	0.075
Number of reflections	8158	882
<I/σ(I)>	19.2	8.5
Completeness [%]	99.5	98.6
Redundancy	11.3
CC(1/2)	0.999	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.2 M lithium sulfate, 20% butanediol, 0.1 M MES, pH 6