6YN4

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

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	2018-09-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979240
Spacegroup name	P 41 21 2
Unit cell lengths	68.352, 68.352, 177.757
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.380 - 1.820
R-factor	0.1813
Rwork	0.180
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6epb
RMSD bond length	0.006
RMSD bond angle	1.478
Data reduction software	XDS
Data scaling software	Aimless (7.0.057)
Phasing software	MOLREP (7.0.077)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.380	1.860
High resolution limit [Å]	1.820	1.820
Rmerge	0.107	0.701
Rmeas	0.117	0.758
Rpim	0.045	0.286
Number of reflections	38716	2258
<I/σ(I)>	14.2	4.8
Completeness [%]	99.9	100
Redundancy	6.5	6.7
CC(1/2)	0.997	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	15 PEG 3000, 0.2 M Zinc Acetate, 0.1 M imidazole pH 8, 3% MPD Co-crystallization 2mM EDTA, 20mM chitintetraose. Cryoprotectant mother liquor supplemented with 20% PEG 400, 5 mM chitintetraose, 2 mM EDTA.