4MQM

Crystal structure of Antigen 85C in presence of Ebselen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97922
Spacegroup name	P 21 21 21
Unit cell lengths	60.643, 68.119, 75.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.696 - 1.346
R-factor	0.1708
Rwork	0.170
R-free	0.19120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.061
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.8_1069)
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	50.000
High resolution limit [Å]	1.346	1.350
Rmerge	0.069
Number of reflections	68823
<I/σ(I)>	29.6
Completeness [%]	99.2	93.6
Redundancy	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	25% PEG 1500, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K