4G6C

Crystal structure of beta-hexosaminidase 1 from Burkholderia cenocepacia J2315

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.03317
Spacegroup name	P 1 21 1
Unit cell lengths	48.830, 89.680, 67.100
Unit cell angles	90.00, 91.07, 90.00

Refinement procedure

Resolution	99.700 - 1.380
R-factor	0.157
Rwork	0.155
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.324
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	99.700	6.170	1.420
High resolution limit [Å]	1.380	4.360	1.380
Rmerge	0.047	0.022	0.492
Number of reflections	118123	2471	8708
<I/σ(I)>	22.51	62.64	3.6
Completeness [%]	99.7	99.9	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	EBS INTERNAL TRACKING NUMBER 234629B12. : BUCEA.18451.A PW36254 AT 20 MG/ML IN 25 MM HEPES (pH 7.0), 500 mM NaCl, 2 mM DTT, 0.025% sodium azide, 5% glycerol, 0.4 uL x 0.4 uL drop with MORPHEUS SCREEN B12: 90 mM Halogens (NaF, NaBr, NaI, 0.1 M Tris/Bicine pH 8.5, 37.5% MPD-PEG1000-PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	EBS INTERNAL TRACKING NUMBER 234629B12. : BUCEA.18451.A PW36254 AT 20 MG/ML IN 25 MM HEPES (pH 7.0), 500 mM NaCl, 2 mM DTT, 0.025% sodium azide, 5% glycerol, 0.4 uL x 0.4 uL drop with MORPHEUS SCREEN B12: 90 mM Halogens (NaF, NaBr, NaI, 0.1 M Tris/Bicine pH 8.5, 37.5% MPD-PEG1000-PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K