8FRD

Mouse acidic mammalian chitinase, catalytic domain in complex with N,N'-diacetylchitobiose at pH 5.25

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11578
Spacegroup name	P 2 21 21
Unit cell lengths	70.755, 92.451, 104.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.670 - 1.680
R-factor	0.1405
Rwork	0.139
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.910
Data reduction software	xia2 (0.3.8.0)
Data scaling software	DIALS (2.2.10-g6dafd9427-release)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.670	1.740
High resolution limit [Å]	1.680	1.680
Rmerge	0.116	0.569
Rmeas	0.126	0.620
Rpim	0.050	0.242
Number of reflections	78163	7593
<I/σ(I)>	9.68	3.09
Completeness [%]	98.7	97.03
Redundancy	6.4	6.4
CC(1/2)	0.993	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	293.15	11 mg/mL AMCase catalytic domain 20% w/v PEG 6000 0.1 M Sodium Acetate pH 5.25 0.2 M Magnesium Chloride 29.00 mM GlcNAc2