6NZ3

Crystal structure of computationally designed protein XAA_GGHN

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	2018-09-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1111
Spacegroup name	C 1 2 1
Unit cell lengths	88.741, 51.271, 85.873
Unit cell angles	90.00, 110.08, 90.00

Refinement procedure

Resolution	80.655 - 2.300
R-factor	0.2641
Rwork	0.262
R-free	0.30170
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.660	1.720
High resolution limit [Å]	1.660	1.660
Rmerge	0.035
Rmeas	0.039
Rpim	0.015
Number of reflections	34486	1008
<I/σ(I)>	14.4	0.3
Completeness [%]	80.7	23.64
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	291.15	0.1 M CAPS pH 10.5, 40% (v/v) MPD