7ZTN

Crystal structure of fungal CE16 acetyl xylan esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	91.825, 91.825, 162.462
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	79.650 - 1.450
R-factor	0.14097
Rwork	0.139
R-free	0.17143
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.011
RMSD bond angle	1.560
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	162.400	1.470
High resolution limit [Å]	1.450	1.450
Number of reflections	140699	6878
<I/σ(I)>	15.5
Completeness [%]	100.0
Redundancy	17
CC(1/2)	0.990	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Potassium thiocyanate, Bis Tris propane, PEG 3350