7WHA

The mutant crystal structure of b-1,4-Xylanase (XynAF1_R246K)

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	2019-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97914
Spacegroup name	P 2 21 21
Unit cell lengths	68.165, 85.939, 97.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.300 - 1.830
R-factor	0.1552
Rwork	0.154
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jdt
RMSD bond length	0.011
RMSD bond angle	1.647
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	1.900
High resolution limit [Å]	1.830	3.940	1.830
Rmerge	0.105	0.050	0.480
Rmeas	0.109	0.053	0.500
Rpim	0.030	0.015	0.138
Total number of observations	676674
Number of reflections	51300	5408	5032
<I/σ(I)>	8
Completeness [%]	100.0	99.8	100
Redundancy	13.2	12.5	13
CC(1/2)		0.999	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Sodium formate, 20% w/v Polyethylene glycol 3350