7WH7

The mutant crystal structure of b-1,4-Xylanase (XynAF1_N179S) with xylotetraose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	55.318, 119.687, 60.906
Unit cell angles	90.00, 102.20, 90.00

Refinement procedure

Resolution	16.960 - 1.440
R-factor	0.1507
Rwork	0.150
R-free	0.17150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jdt
RMSD bond length	0.013
RMSD bond angle	1.906
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.440	3.100	1.440
Rmerge	0.093	0.057	0.510
Rmeas	0.101	0.061	0.552
Rpim	0.038	0.024	0.210
Total number of observations	945941
Number of reflections	138872	13966	13885
<I/σ(I)>	5.5
Completeness [%]	99.9	99.3	100
Redundancy	6.8	6.7	6.8
CC(1/2)		0.995	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3350