3N12

Crystal stricture of chitinase in complex with zinc atoms from Bacillus cereus NCTU2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL12B2
Synchrotron site	SPring-8
Beamline	BL12B2
Temperature [K]	110
Detector technology	CCD
Collection date	2004-11-03
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.28228
Spacegroup name	P 1 21 1
Unit cell lengths	50.753, 48.616, 66.752
Unit cell angles	90.00, 99.31, 90.00

Refinement procedure

Resolution	16.470 - 1.200
R-factor	0.19875
Rwork	0.198
R-free	0.21309
Structure solution method	MAD
RMSD bond length	0.003
RMSD bond angle	0.877
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.160
High resolution limit [Å]	1.110	1.110
Rmerge	0.055	0.577
Number of reflections	118833
<I/σ(I)>	16.5	2.9
Completeness [%]	94.5	91.3
Redundancy	2.6	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	50mM zinc acetate dihydrate, 22%(w/v) PEG 8000 in 100mM sodium cacodylate buffer pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	6	291	50mM zinc acetate dihydrate, 22%(w/v) PEG 8000 in 100mM sodium cacodylate buffer pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K