6FWQ

Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-1,3-mannobiose and alpha-1,2-mannobiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	I 4
Unit cell lengths	108.651, 108.651, 68.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.830 - 1.650
R-factor	0.14846
Rwork	0.146
R-free	0.18875
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m17
RMSD bond length	0.014
RMSD bond angle	1.411
Data reduction software	xia2 (0.4.0.342-ge8fbd7c-dials-1.2)
Data scaling software	Aimless (0.5.26)
Phasing software	REFMAC (5.8.0158)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.830	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.084	1.014
Rmeas	0.097	1.171
Rpim	0.047	0.578
Number of reflections	47947	2336
<I/σ(I)>	8.2	1.1
Completeness [%]	99.6	99.8
Redundancy	4	4.1
CC(1/2)	0.995	0.406

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	3 M sodium acetate, pH 6.8