4CCC

STRUCTURE OF MOUSE GALACTOCEREBROSIDASE WITH 4NBDG: ENZYME-SUBSTRATE COMPLEX

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	2012-08-03
Detector	DECTRIS PILATUS 2M
Spacegroup name	H 3 2
Unit cell lengths	250.012, 250.012, 77.790
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.382 - 2.090
R-factor	0.1891
Rwork	0.187
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr5
RMSD bond length	0.008
RMSD bond angle	1.125
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.380	2.150
High resolution limit [Å]	2.090	2.090
Rmerge	0.150	1.290
Number of reflections	54656
<I/σ(I)>	13.5	2.5
Completeness [%]	99.9	99.4
Redundancy	19	14.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.8		34% PEG 8000, 200 MM SODIUM ACETATE, 100 MM SODIUM CACODYLATE PH 6.8