9RDG

Glucuronoxylan-specific GH30_8 family xylanase CtXyn30A from Clostridium thermocellum complex with glucuronic acid epoxide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	51.071, 60.514, 83.880
Unit cell angles	98.39, 97.40, 105.50

Refinement procedure

Resolution	48.440 - 1.500
Rwork	0.189
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.950
Data reduction software	DIALS (3.14.1-ge7f638df6-release)
Data scaling software	Aimless (0.7.9)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.440	48.440	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.071	0.024	0.646
Rmeas	0.100	0.033	0.913
Rpim	0.071	0.024	0.646
Number of reflections	147933	920	7234
<I/σ(I)>	7.4	17.6	1.3
Completeness [%]	98.0	99.1	96.7
Redundancy	3.6	3.3	3.7
CC(1/2)	0.991	0.962	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	100 mM Tris-HCl pH 8.5, 12% PEG 8000