6FAR

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

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	2017-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 4
Unit cell lengths	108.619, 108.619, 67.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.810 - 1.300
R-factor	0.13537
Rwork	0.134
R-free	0.16168
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m17
RMSD bond length	0.011
RMSD bond angle	1.497
Data reduction software	DIALS (1.6.3-g2108d754-release)
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC (5.8.0158)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.810	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.054	1.224
Rmeas	0.057	1.376
Rpim	0.020	0.754
Number of reflections	96147	4400
<I/σ(I)>	14
Completeness [%]	99.5	92.7
Redundancy	7.5	4.6
CC(1/2)	0.999	0.486

Crystallization Conditions

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