1I6W

THE CRYSTAL STRUCTURE OF BACILLUS SUBTILIS LIPASE: A MINIMAL ALPHA/BETA HYDROLASE ENZYME

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-12-09
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9393
Spacegroup name	P 21 21 21
Unit cell lengths	39.639, 83.201, 95.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.500
R-factor	0.177
Rwork	0.181
R-free	0.20600
Structure solution method	MIR
Starting model (for MR)	none
RMSD bond length	0.005
RMSD bond angle	25.000 *
Data reduction software	DENZO
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	DM
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.076 *	0.280 *
Total number of observations	689356 *
Number of reflections	41851 *
<I/σ(I)>	20.8	2.7
Completeness [%]	82.4	30.6
Redundancy	16.5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	10	293	PEG 4000, ethanol amine, sodium sulphate, cadmium chloride, pH 10.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	drop	glycine	2-6 (mM)
3	1	reservoir		3 (mM)
4	1	reservoir	PEG4000	35 (%)
5	1	reservoir	etanol amine	0.1 (M)
6	1	reservoir		20 (mM)