5XC1

Crystal structure of the complex of an aromatic mutant (W6A) of an alkali thermostable GH10 Xylanase from Bacillus sp. NG-27 with S-1,2-Propanediol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-04-09
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	55.000, 75.730, 176.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.010 - 2.260
R-factor	0.1899
Rwork	0.188
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2f8q
RMSD bond length	0.016
RMSD bond angle	1.602
Data reduction software	SCALA
Data scaling software	SCALA (0.5.27)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.010	2.330
High resolution limit [Å]	2.260	2.260
Rmerge	0.121	0.445
Rmeas	0.131	0.485
Rpim	0.049	0.190
Number of reflections	35363
<I/σ(I)>	11.7
Completeness [%]	99.7	97.2
Redundancy	6.9	6.3
CC(1/2)	0.994	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M NaCl, 0.16M MgCl2, 0.05M Tris HCl pH 8.5, 20% PEG 8000