3WMB

Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	107.773, 107.773, 175.346
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.469 - 2.700
R-factor	0.1812
Rwork	0.179
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nsn
RMSD bond length	0.008
RMSD bond angle	0.987
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.750
High resolution limit [Å]	2.700	2.700
Rmerge	0.132	0.397
Number of reflections	33031
<I/σ(I)>	15.12	6.29
Completeness [%]	99.9	100
Redundancy	9.3	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	100mM HEPES, 100mM MgCl2, 30% PEG 400, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K