4QNC

Crystal structure of a SemiSWEET in an occluded state

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	CCD
Collection date	2013-08-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	36.907, 51.833, 46.963
Unit cell angles	90.00, 94.87, 90.00

Refinement procedure

Resolution	36.774 - 2.388
R-factor	0.2666
Rwork	0.266
R-free	0.27580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.975
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.388	2.400
Rmerge	0.203	0.556
<I/σ(I)>	11.1	2
Completeness [%]	95.5	79.4
Redundancy	8	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	lipid cubic phase	7.5	293	100mM HEPES pH7.5, 150mM (NH4)2SO4, 10% PEG400, lipid cubic phase, temperature 293K
1	lipid cubic phase	7.5	293	100mM HEPES pH7.5, 150mM (NH4)2SO4, 10% PEG400, lipid cubic phase, temperature 293K