6FWG

Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with tetramannoside yeast mannan fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9796
Spacegroup name	I 4
Unit cell lengths	107.873, 107.873, 67.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.280 - 1.070
R-factor	0.12097
Rwork	0.120
R-free	0.13814
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m17
RMSD bond length	0.010
RMSD bond angle	1.539
Data reduction software	DIALS (1.0-41-g27d87d8)
Data scaling software	Aimless (0.5.23)
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.280	1.090
High resolution limit [Å]	1.070	1.070
Rmerge	0.061	1.531
Rmeas	0.067	1.692
Rpim	0.026	0.705
Number of reflections	170023	8334
<I/σ(I)>	10.6	1
Completeness [%]	100.0	99.3
Redundancy	6.3	5.5
CC(1/2)	0.997	0.398

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	3M sodium acetate, pH 7.4