7AKQ

Structure of D169A/E171A double mutant of chitinase Chit42 from Trichoderma harzianum complexed with chitintetraose obtained by soaking.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979300
Spacegroup name	P 41 21 2
Unit cell lengths	68.111, 68.111, 176.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.210 - 2.320
R-factor	0.1976
Rwork	0.195
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6epb
RMSD bond length	0.005
RMSD bond angle	1.474
Data reduction software	XDS
Data scaling software	Aimless (7.0.077)
Phasing software	MOLREP (7.0.077)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.210	2.400
High resolution limit [Å]	2.320	2.320
Rmerge	0.183	0.666
Rmeas	0.194	0.717
Rpim	0.064	0.249
Number of reflections	16652	1651
<I/σ(I)>	8.5	3.3
Completeness [%]	90.1	92.3
Redundancy	8.4	7.9
CC(1/2)	0.987	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	18% PEG 3000, 0.1M Zinc Acetate, 0.1 M Zn chloride, 0.1 M imidazole pH 8. Soaking experiment: Mother liquor supplemented with 2 mM EDTA and 30 mM chitintetraose. Cryoprotectant mother liquor supplemented with 20% PEG 400.