6US0

Barrier-to-autointegration factor soaked in R,S,R-bisfuranol (RSR): 1 of 14 in MSCS set

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	41.710, 41.710, 214.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.942 - 1.653
R-factor	0.1655
Rwork	0.162
R-free	0.20100
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.920	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.066	0.480
Number of reflections	23877	2311
<I/σ(I)>	19.16
Completeness [%]	99.9
Redundancy	13.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277.15	80 mM Tris pH 8.5, 16% Ethanol, 10% PEG-1450