9GPG

Complex of ManDH5 native enzyme with Mannobiose after co crystallization with Mannopentaose at 1.7 angstroms resolution- a beta-D-Mannanase of GH5 family from Dictyoglomus thermophilium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	95.528, 99.359, 153.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.290 - 1.700
R-factor	0.1669
Rwork	0.166
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native ManDH5
RMSD bond length	0.008
RMSD bond angle	0.987
Data reduction software	DIALS (V1-9-2)
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]	68.900	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	79520	3622
<I/σ(I)>	20.06	3.4
Completeness [%]	98.9	89.4
Redundancy	12.4	7.6
CC(1/2)	0.999	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M MMT buffer pH 7.15, 28% PEG 1500, 12.5 mM Mannopentaose (drop ratio of 1:244 enzyme:substrate)