4EAN

1.75A resolution structure of indole 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	2012-01-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	167.544, 167.544, 95.232
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.932 - 1.750
R-factor	0.1748
Rwork	0.174
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ceq
RMSD bond length	0.010
RMSD bond angle	1.211
Data reduction software	XDS
Data scaling software	SCALA (CCP4_3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (dev_1011)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge	0.079	0.030	0.650
Total number of observations		30787	154280
Number of reflections	153873
<I/σ(I)>	14.3765
Completeness [%]	99.8	97.61	99.95
Redundancy	6.69	6.17	6.91

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	45% MPD, 100 mM Bis-Tris, 200 mM Calcium Chloride, pH 6.5, VAPOR DIFFUSION, temperature 293K