9RHV

GH10 family xylanase XynA from Bacillus sp. KW1 complex with xylobiosyl-configured cyclophellitol probe bearing an alpha-1,3 - Araf decoration

This is a non-PDB format compatible entry.

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	2024-09-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976
Spacegroup name	P 41 2 2
Unit cell lengths	109.065, 109.065, 84.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.592 - 2.020
Rwork	0.201
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.948
Data reduction software	DIALS (3.21.1.1-g807743295-release)
Data scaling software	Aimless (0.8.2)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.126))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.050	57.050	2.070
High resolution limit [Å]	2.020	9.030	2.020
Rmerge	0.110	0.027	3.949
Rmeas	0.116	0.028	4.177
Rpim	0.037	0.009	1.354
Number of reflections	34175	468	2454
<I/σ(I)>	14.2	63.8	0.7
Completeness [%]	100.0	99.7	99.6
Redundancy	17.8	15.5	18.1
CC(1/2)	0.999	1.000	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	20% PEG3350, 0.2M KSCN