5M5D

Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-D-glucal

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	2015-05-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	I 4
Unit cell lengths	108.684, 108.684, 67.641
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.850 - 1.070
R-factor	0.12522
Rwork	0.124
R-free	0.14120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	modified 4UTF
RMSD bond length	0.011
RMSD bond angle	1.535
Data reduction software	DIALS (1.0-0-g66ac5d4)
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]	76.850	1.090
High resolution limit [Å]	1.070	1.070
Rmerge	0.052	1.748
Number of reflections	172107
<I/σ(I)>	10.9	0.6
Completeness [%]	99.8	96.5
Redundancy	6.3	4.9
CC(1/2)	0.997	0.330

Crystallization Conditions

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