8DX0

VanSC CA domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	62.700, 40.230, 64.710
Unit cell angles	90.00, 91.64, 90.00

Refinement procedure

Resolution	34.160 - 1.450
R-factor	0.1862
Rwork	0.185
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Six models from SwissModel combined with Ensembler
RMSD bond length	0.010
RMSD bond angle	1.068
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.700	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.036	0.600
Rmeas	0.039	0.718
Rpim	0.016	0.386
Number of reflections	55912	4842
<I/σ(I)>	22.8
Completeness [%]	97.1	84.7
Redundancy	6.2	3.1
CC(1/2)	0.999	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	277	Protein was concentrated to 2.5 mg/mL in 20 mM Tris pH 7.8, 150 mM NaCl supplemented with 2.5 mM AMP-PNP and 5 mM MgCl2. Protein and precipitant were mixed in a volume ratio of 1:3 and incubated under Als Oil at 277 K; the precipitant solution was 22% (w/v) PEG 6000, 100 mM HEPES buffer at pH 7.0. Crystals of comparable appearance and diffraction quality were obtained using MES buffer at pH 6.0, and Tris buffer at pH 8.0.