1G4H

LINB COMPLEXED WITH BUTAN-1-OL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2000-05-19
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	50.800, 72.040, 73.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.450 - 1.800
R-factor	0.181
Rwork	0.181
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cv2
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.040	0.345
Total number of observations	57835 *
Number of reflections	24212
<I/σ(I)>	19.56	3.5
Completeness [%]	94.3	95.9
Redundancy	2.25	2.26

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.9	298	18-20% PEG 6000, 0.2 M Calcium Acetate, 0.1 M Tris-HCl pH 8.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	18 (%)
2	1	reservoir	calcium acetate	0.2 (M)
3	1	reservoir	Tris	0.1 (M)