4QND

Crystal structure of a SemiSWEET

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9792
Spacegroup name	I 41 2 2
Unit cell lengths	58.236, 58.236, 172.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.190 - 1.698
R-factor	0.199
Rwork	0.198
R-free	0.20600
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.811
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.190	1.730
High resolution limit [Å]	1.698	1.700
Rmerge	0.067	0.883
<I/σ(I)>	15	0.8
Completeness [%]	97.5	76.9
Redundancy	5.2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	lipid cubic phase	6.5	293	50mM Mes pH6.5, 100mM MgCl2, 30% PEG400, lipid cubic phase, temperature 293K