5Y0V

Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with berberine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97775
Spacegroup name	P 32 2 1
Unit cell lengths	107.821, 107.821, 175.098
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.635 - 2.423
R-factor	0.1799
Rwork	0.179
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nsm
RMSD bond length	0.003
RMSD bond angle	0.584
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.460
High resolution limit [Å]	2.420	6.560	2.420
Rmerge	0.113	0.070	0.792
Rmeas	0.118	0.074	0.833
Rpim	0.034	0.022	0.253
Number of reflections	41233		2260
<I/σ(I)>	7.3
Completeness [%]	99.9	99.8	100
Redundancy	12	11.3	10.5
CC(1/2)		0.997	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	100mM HEPES, 200mM MgCl2, 30% PEG 400, pH 7.5