5N0F

The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG

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	2016-12-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	85.050, 86.400, 103.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.320 - 1.690
R-factor	0.15553
Rwork	0.152
R-free	0.21794
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d4d
RMSD bond length	0.016
RMSD bond angle	1.467
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.320	1.730
High resolution limit [Å]	1.690	1.690
Number of reflections	84827	6332
<I/σ(I)>	13.4	2.4
Completeness [%]	98.6	99.9
Redundancy	7.6	8.3
CC(1/2)		0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M AMMONIUM NITRATE, PH 6.5, 20% PEG 3350