7KBU

Structure of Hevin FS-EC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00001
Spacegroup name	I 21 21 21
Unit cell lengths	57.657, 132.289, 149.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.000 - 2.270
R-factor	0.1891
Rwork	0.186
R-free	0.23780
Structure solution method	SIRAS
RMSD bond length	0.008
RMSD bond angle	0.902
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX ((1.19rc7_4070: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.000	33.000	2.310
High resolution limit [Å]	2.270	6.160	2.270
Rmerge	0.063	0.040	1.266
Rmeas	1.012	0.042	1.345
Rpim	0.018	0.012	0.449
Number of reflections	26686	1446	1309
<I/σ(I)>	36.7	40.2	1.9
Completeness [%]	99.8	98.6	99.1
Redundancy	12.7	11.6	7.9
CC(1/2)	0.997	0.998	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	3 microliters of protein solution (12 mg/ml in 10 mM Tris, pH 7.5, 2 mM CaCl2) were mixed with 3 microliters of crystallization solution (14% (w/v) Peg 4000, 0.15 M sodium acetate, 0.1 M HEPES, pH 7.5) and equilibrated against crystallization solution. Diamond-shaped crystals grew within ~10 days and were up to 200 micrometers in length.