5M03

Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-noeuromycin and 1,2-alpha-mannobiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 4
Unit cell lengths	108.033, 108.033, 67.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.210 - 1.050
R-factor	0.11581
Rwork	0.115
R-free	0.13339
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	modified 4UTF
RMSD bond length	0.013
RMSD bond angle	1.673
Data reduction software	DIALS
Data scaling software	Aimless (0.5.21)
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.210	1.070
High resolution limit [Å]	1.050	1.050
Rmerge	0.054	1.314
Number of reflections	178974
<I/σ(I)>	10.8	0.7
Completeness [%]	99.3	89.1
Redundancy	5.9	2.7
CC(1/2)	0.999	0.308

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	292	3 M sodium acetate, pH 7.2