6FWJ

Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine) and alpha-1,2-mannobiose

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	2015-01-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	I 4
Unit cell lengths	108.636, 108.636, 67.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.820 - 1.040
R-factor	0.12856
Rwork	0.128
R-free	0.14653
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m17
RMSD bond length	0.013
RMSD bond angle	1.772
Data reduction software	DIALS (1.0-0-g66ac5d4)
Data scaling software	Aimless (0.5.21)
Phasing software	REFMAC (5.8.0124)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.820	1.060
High resolution limit [Å]	1.040	1.040
Rmerge	0.075	1.346
Rmeas	0.081	1.482
Rpim	0.042	0.601
Number of reflections	185423	7436
<I/σ(I)>	9.5	0.8
Completeness [%]	98.8	80.4
Redundancy	7.5	5.5
CC(1/2)	0.993	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	3 M sodium acetate, pH 6.4 - 7.4