6JEB

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	2018-12-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 61 2 2
Unit cell lengths	91.342, 91.342, 274.807
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.312 - 1.498
R-factor	0.1139
Rwork	0.113
R-free	0.14120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rcn
Data reduction software	DENZO
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	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.083	0.031	1.048
Rmeas	0.084	0.032	1.066
Rpim	0.016	0.007	0.194
Total number of observations	3007998
Number of reflections	109396	11684	10727
<I/σ(I)>	7.5
Completeness [%]	100.0	99.8	100
Redundancy	27.5	21.3	29.7
CC(1/2)		1.000	0.909

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.