6NYI

Crystal structure of computationally designed protein XXA

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	2018-03-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1111
Spacegroup name	C 1 2 1
Unit cell lengths	129.403, 51.213, 48.838
Unit cell angles	90.00, 102.45, 90.00

Refinement procedure

Resolution	63.181 - 2.300
R-factor	0.2611
Rwork	0.259
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (dev_3026)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.181	2.250
High resolution limit [Å]	2.170	2.170
Rmerge	0.155	2.228
Rmeas	0.169	2.439
Rpim	0.065	0.973
Number of reflections	16412	1457
<I/σ(I)>	7.8
Completeness [%]	98.7	88.52
Redundancy	6.6
CC(1/2)		0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291.15	0.16 M magnesium acetate, 0.08 M sodium cacodylate pH 6.5, 20% (v/v) glycerol