6JE8

crystal structure of a beta-N-acetylhexosaminidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	69.422, 84.345, 92.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.224 - 1.798
R-factor	0.145
Rwork	0.143
R-free	0.17690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rcn
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MoRDa
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.103	0.056	0.508
Rmeas	0.113	0.061	0.567
Rpim	0.045	0.025	0.246
Total number of observations	303267
Number of reflections	50339	5322	4705
<I/σ(I)>	11.7
Completeness [%]	98.6	98.8	93.4
Redundancy	6	5.9	4.8
CC(1/2)		0.996	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	1.1M Sodium malonate, pH 7.0; 0.1 M HEPES pH 7.0; 0.5%v/v Jeffamine ED-2001 pH 7.0 and 0.2 M sodium formate; 20% PEG3350