6JEA

crystal structure of a beta-N-acetylhexosaminidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	68.555, 83.309, 91.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.011 - 2.275
R-factor	0.1703
Rwork	0.168
R-free	0.21480
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.171	0.073	0.951
Rmeas	0.190	0.081	1.057
Rpim	0.081	0.034	0.451
Total number of observations	130566
Number of reflections	24175	2568	2379
<I/σ(I)>	4
Completeness [%]	99.4	98.7	100
Redundancy	5.4	5.2	5.4
CC(1/2)		0.994	0.550

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.