5IXE

1.75A RESOLUTION STRUCTURE OF 5-Fluoroindole BOUND BETA-GLYCOSIDASE (W33G) FROM SULFOLOBUS SOLFATARICUS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 31 2 1
Unit cell lengths	167.706, 167.706, 95.871
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.063 - 1.750
R-factor	0.1537
Rwork	0.153
R-free	0.17280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ean
RMSD bond length	0.009
RMSD bond angle	1.006
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((dev_2026))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.410	48.410	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.115	0.040	1.162
Total number of observations	1526719
Number of reflections	155679
<I/σ(I)>	10.7
Completeness [%]	100.0	99.4	100
Redundancy	9.8	9.8	10.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	45% 2,-methyl-2,4-pentanediol, 100 mM Bis-Tris, 200 mM CaCl2