5Y1B

Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with a berberine derivative (SYSU-00679)

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)	0.97853
Spacegroup name	P 32 2 1
Unit cell lengths	107.983, 107.983, 175.529
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.408 - 2.207
R-factor	0.172
Rwork	0.171
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nsm
RMSD bond length	0.002
RMSD bond angle	0.621
Data reduction software	HKL-2000
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	2.250
High resolution limit [Å]	2.207	6.000	2.210
Rmerge	0.097	0.061	0.796
Rmeas	0.101	0.063	0.824
Rpim	0.026	0.016	0.208
Number of reflections	57623		3959
<I/σ(I)>	7.8
Completeness [%]	99.9	98.8	100
Redundancy	15	13.8	15.1
CC(1/2)		0.997	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	100mM HEPES, 200mM MgCl2, 30% PEG 400, pH 7.0