4QDU

Crystal structure of Antigen 85C co-crystallized with ebselen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07818
Spacegroup name	P 21 21 21
Unit cell lengths	59.471, 67.786, 75.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.604 - 1.400
R-factor	0.147
Rwork	0.146
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.095
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.450
High resolution limit [Å]	1.400	1.400
Rmerge		0.304
<I/σ(I)>		5.414
Completeness [%]	98.5	90.8
Redundancy		4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	25% PEG 3350, 0.1M sodium acetate trihydrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K