6ZJ6

Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with cyclohexylmethyl-Glc-1,3-isofagomine

This is a non-PDB format compatible entry.

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	2011-12-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97630
Spacegroup name	I 4
Unit cell lengths	107.981, 107.981, 67.282
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.350 - 1.090
Rwork	0.113
R-free	0.13550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hmg
RMSD bond length	0.015
RMSD bond angle	1.930
Data reduction software	xia2 (0.5.902-gffa11588-dials-1.14)
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.350	1.110
High resolution limit [Å]	1.090	1.090
Rmerge	0.059	1.120
Rmeas	0.065	1.342
Rpim	0.027	0.715
Number of reflections	153951	5269
<I/σ(I)>	12.5	0.9
Completeness [%]	95.9	66.4
Redundancy	5.1	2.8
CC(1/2)	0.997	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	3 M sodium acetate pH 6.6 - 7,4