6NYE

Crystal structure of computationally designed protein XAX

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	2017-10-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1111
Spacegroup name	P 21 21 21
Unit cell lengths	35.179, 75.322, 96.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.479 - 1.900
R-factor	0.2046
Rwork	0.202
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (dev_2849)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.940	1.870
High resolution limit [Å]	1.800	1.800
Rmerge	0.125	3.464
Rmeas	0.131	3.879
Rpim	0.038	1.690
Number of reflections	23968	1839
<I/σ(I)>	11.4	0.3
Completeness [%]	97.3	75.99
Redundancy	11.2
CC(1/2)		0.107

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.2 M ammonium acetate, 20% (w/v) PEG 3350