6NYK

Crystal structure of computationally designed protein XAX_GGDQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1111
Spacegroup name	C 1 2 1
Unit cell lengths	95.416, 55.002, 57.906
Unit cell angles	90.00, 123.38, 90.00

Refinement procedure

Resolution	48.350 - 2.800
R-factor	0.2656
Rwork	0.262
R-free	0.29710
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (dev_3112)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.350	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.095	4.228
Rmeas	0.039	4.600
Rpim	0.103
Number of reflections	8627	821
<I/σ(I)>	6.7	0.4
Completeness [%]	98.2	97.16
Redundancy	6.7
CC(1/2)		0.187

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291.15	1.0 M lithium chloride, 0.1 M MES pH 6.0, 20% (w/v) PEG 6000