6MS3

Crystal structure of the GH43 protein BlXynB mutant (K247S) from Bacillus licheniformis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 43
Unit cell lengths	82.126, 82.126, 173.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.230 - 1.950
R-factor	0.1684
Rwork	0.168
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.686
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10_2148)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.234	48.234	2.070
High resolution limit [Å]	1.950	5.810	1.950
Rmerge	0.112	0.037	1.130
Rmeas	0.124	0.041	1.250
Number of reflections	82290	3175	13182
<I/σ(I)>	10.88	34.18	1.54
Completeness [%]	98.9	99.6	98.1
Redundancy	5.4
CC(1/2)	0.997	0.998	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1 M imidazole pH 6.5, 26% (v/v) MPD, 10% (v/v) PEG3350, 0.2 M ammonium sulfate