6NY8

Crystal structure of computationally designed protein XAA_GVDQ with calcium

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 6M
Wavelength(s)	1.1111
Spacegroup name	C 1 2 1
Unit cell lengths	86.158, 49.602, 85.032
Unit cell angles	90.00, 109.71, 90.00

Refinement procedure

Resolution	80.049 - 2.300
R-factor	0.289
Rwork	0.287
R-free	0.30410
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]	80.050	2.040
High resolution limit [Å]	1.970	1.970
Rmerge	0.049	6.110
Rmeas	0.054	6.727
Rpim	0.021	2.751
Number of reflections	23465	2125
<I/σ(I)>	12.8	0.3
Completeness [%]	97.9	89.55
Redundancy	6.5
CC(1/2)		0.255

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291.15	0.05 M calcium acetate, 0.1 M sodium acetate pH 4.5, 40% (w/v) 1,2-propanediol