9HHJ

ManDH5 E303Q in complex with mannotetraose after co-crystalliztion with mannotetraose at 1.6 angstroms resolution a beta-D-Mannanase of GH5 family from Dictyoglomus thermophilium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	I 2 2 2
Unit cell lengths	94.942, 99.482, 153.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.170 - 1.830
R-factor	0.174
Rwork	0.173
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native ManDH5
RMSD bond length	0.007
RMSD bond angle	0.879
Data reduction software	XDS
Data scaling software	xia2 (7.0.078)
Phasing software	PHASER (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.500	1.870
High resolution limit [Å]	1.830	1.830
Number of reflections	64042	53734
<I/σ(I)>	16.6	1.8
Completeness [%]	99.8	99.2
Redundancy	13.4	13.8
CC(1/2)	0.998	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M MMT buffer, pH 7.15, 27% PEG 1500, 0.01% Na-azide, 12.5mM Mannohexaose (drop ratio of 1:125 enzyme:substrate).