1JV0

THE CRYSTAL STRUCTURE OF THE ZINC(II) ADDUCT OF THE CAI MICHIGAN 1 VARIANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE M12XHF
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-21
Detector	BRUKER SMART 1000
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	62.681, 71.356, 120.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.000
Rwork	0.197
R-free	0.27700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1j9w
RMSD bond length	0.011
RMSD bond angle	0.042
Data reduction software	SAINT
Data scaling software	SAINT
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.071
High resolution limit [Å]	2.000	2.000
Number of reflections	35578
<I/σ(I)>	8	2.18
Completeness [%]	94.9	81.9
Redundancy	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	295	PEG 4000, LITIUM CHLORIDE, ETHYLENE GLICOL , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K