7ZY9

Structure of D165A/D167A double mutant of Chit33 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	2018-03-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	65.421, 66.776, 76.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.780 - 1.600
R-factor	0.1487
Rwork	0.148
R-free	0.16840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2uy2
RMSD bond length	0.009
RMSD bond angle	1.498
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP (7.0.038)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.780	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.083	0.623
Rmeas	0.090
Rpim	0.035	0.255
Number of reflections	44920	2190
<I/σ(I)>	12.8	3.1
Completeness [%]	100.0	100
Redundancy	6.6	6.8
CC(1/2)	0.997	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	30% PEG 1500, 20% glycerol. Soaking conditions: 32% PEG 1500, 18% glycerol, 18 mM chitintetraose.