5XKY

Crystal structure of DddY Se derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	61.221, 72.375, 88.341
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.741 - 2.303
R-factor	0.1458
Rwork	0.143
R-free	0.20160
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.884
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.100	0.200
Number of reflections	17823
<I/σ(I)>	48.1	27.1
Completeness [%]	99.7
Redundancy	12.1	12.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M ammonium acetate, 0.1 M Tris-HCl (pH 8.5) and 25% (wt/vol) PEG 3350