6W32

Crystal structure of Sfh5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.5498
Spacegroup name	P 43 21 2
Unit cell lengths	205.343, 205.343, 68.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.324 - 2.900
R-factor	0.233
Rwork	0.229
R-free	0.30190
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	Aimless (0.7.4)
Phasing software	AutoSol
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.330	29.330	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge	0.157	0.051	2.224
Rmeas	0.170	0.055	2.396
Rpim	0.064	0.022	0.881
Total number of observations		6819	33231
Number of reflections	32843	1113	4730
<I/σ(I)>	10.2	33.4	1.2
Completeness [%]	99.6	94.9	100
Redundancy	6.9	6.1	7
CC(1/2)	0.996	0.997	0.505

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	291	0.1 M KSCN, 0.1 M Na-citrate (pH 4.2), 24% PEG 4000