1FFR

CRYSTAL STRUCTURE OF CHITINASE A MUTANT Y390F COMPLEXED WITH HEXA-N-ACETYLCHITOHEXAOSE (NAG)6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7A
Temperature [K]	100
Detector technology	CCD
Collection date	2000-04-17
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	200.172, 131.921, 59.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.800
R-factor	0.186
Rwork	0.183
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1edq
RMSD bond length	0.012
RMSD bond angle	0.027
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.061	0.180 *
Number of reflections	68036
<I/σ(I)>	23.4	6.2
Completeness [%]	93.7	96.8
Redundancy	3.4	2.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	18-20 *	0.75 M CITRATE-NA AND 20% (V/V) METHANOL, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	reservoir	sodium citrate	0.75 (M)
3	1	reservoir	methanol	20 (%(v/v))