6YLJ

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

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	68.160, 68.160, 178.864
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.240 - 1.750
R-factor	0.1653
Rwork	0.164
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6epb
RMSD bond length	0.007
RMSD bond angle	1.489
Data reduction software	XDS
Data scaling software	Aimless (7.0.066)
Phasing software	MOLREP (7.0.066)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.240	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.082	0.678
Rmeas	0.088	0.732
Rpim	0.032	0.270
Number of reflections	43306	2325
<I/σ(I)>	16.9	3.7
Completeness [%]	99.7	100
Redundancy	7.3	7
CC(1/2)	0.998	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	19% PEG 3000, 0.1M Zinc acetate, 0.1M Zinc chloride, 0.1M imidazole pH8. Soaking 30mM chitinhexaose.