3VTR

Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 E328A complexed with TMG-chitotriomycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	180
Detector technology	IMAGE PLATE
Collection date	2012-01-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	107.937, 107.937, 174.948
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.477 - 2.500
R-factor	0.2184
Rwork	0.217
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nsn
RMSD bond length	0.009
RMSD bond angle	1.137
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.970	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.110	0.376
Number of reflections	41167
<I/σ(I)>	6.6	2.2
Completeness [%]	99.3	98.7
Redundancy	4.22	4.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277	100MM HEPES, 200MM MGCL2, 33% PEG 400, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K