7KSN

Crystal Structure of Sugarwin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.96863
Spacegroup name	F 41 3 2
Unit cell lengths	227.471, 227.471, 227.471
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.185 - 1.510
R-factor	0.1637
Rwork	0.163
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jp6
Data reduction software	xia2
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.200	52.200	1.550
High resolution limit [Å]	1.510	6.750	1.510
Rmerge	0.146	0.076	3.568
Rmeas	0.147	0.076	3.593
Rpim	0.017	0.009	0.421
Total number of observations	5976527	68658	415898
Number of reflections	78971	1054	5764
<I/σ(I)>	23.5	59.9	2.4
Completeness [%]	100.0	99.8	100
Redundancy	75.7	65.1	72.2
CC(1/2)	0.999	0.998	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	0.1 M MES/imidazole pH 6.5, 10% w/v PEG 4000, 20% v/v glycerol 0.03 M of each sodium fluoride, sodium bromide and 0.3 M sodium iodide.